####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_170731uru1_a2
_audit_block_doi                 10.5517/ccdc.csd.cc1z74q2
_database_code_depnum_ccdc_archive 'CCDC 1824124'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201802159 2018
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C106 H106 N10 O17),C H Cl3,0.5(C6 H14)'
_chemical_formula_sum            'C216 H220 Cl3 N20 O34'
_chemical_formula_iupac          ?
_chemical_formula_weight         3746.46

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.753(4)
_cell_length_b                   29.135(6)
_cell_length_c                   33.043(7)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 105.30(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     20200.(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.2813
_cell_measurement_theta_max      26.1936
_cell_measurement_temperature    93

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7916

_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      93

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'Bruker Tourbo X-ray Source'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            112567
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_theta_min         1.398
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.350
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       37

_refine_special_details          
;
The unit cell may contains some disordered solvent molecules. Specific atom positions of the molecules could not be identified.
;

_reflns_number_total             36969
_reflns_number_gt                22845
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0844
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2857
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_refine_ls_number_reflns         36969
_refine_ls_number_parameters     2524
_refine_ls_number_restraints     45
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1494P)²+32.0662P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.463
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C213 0.7895(4) 0.0905(3) 0.5804(2) 0.072(3) Uani d . P D 0.716(2) A 1
H H213 0.8054 0.1202 0.5719 0.087 Uiso calc U P R 0.716(2) A 1
Cl Cl1 0.72515(12) 0.07180(8) 0.53987(6) 0.0803(8) Uani d . P D 0.716(2) A 1
Cl Cl2 0.76275(13) 0.10002(9) 0.62602(7) 0.0886(8) Uani d . P D 0.716(2) A 1
Cl Cl3 0.85082(19) 0.05183(15) 0.59100(12) 0.1521(17) Uani d . P D 0.716(2) A 1
C C214 0.7036(9) 0.0138(10) 0.4164(7) 0.166(10) Uani d U P D 0.284(2) A 2
H H214 0.6899 -0.0163 0.4025 0.2 Uiso calc U P R 0.284(2) A 2
Cl Cl4 0.6445(4) 0.0349(4) 0.4371(3) 0.153(4) Uani d U P D 0.284(2) A 2
Cl Cl5 0.7716(4) 0.0047(3) 0.4634(2) 0.117(3) Uani d U P D 0.284(2) A 2
Cl Cl6 0.7294(3) 0.0488(2) 0.3828(2) 0.088(2) Uani d U P D 0.284(2) A 2
C C1 0.4327(2) 0.14813(16) 0.94860(16) 0.0468(12) Uani d . . . 1.0 . .
C C2 0.4929(3) 0.12842(19) 0.9577(2) 0.0610(15) Uani d . . . 1.0 . .
H H2 0.5238 0.1386 0.9441 0.073 Uiso calc U . R 1.0 . .
C C3 0.5071(3) 0.0930(2) 0.9877(2) 0.076(2) Uani d . . . 1.0 . .
H H3 0.5481 0.0792 0.9941 0.091 Uiso calc U . R 1.0 . .
C C4 0.4633(3) 0.0777(2) 1.0082(2) 0.0699(18) Uani d . . . 1.0 . .
H H4 0.4739 0.0533 1.0278 0.084 Uiso calc U . R 1.0 . .
C C5 0.4033(2) 0.09816(17) 0.99994(17) 0.0537(13) Uani d . . . 1.0 . .
H H5 0.3734 0.0886 1.0146 0.064 Uiso calc U . R 1.0 . .
C C6 0.3879(2) 0.13282(15) 0.96997(14) 0.0404(11) Uani d . . . 1.0 . .
C C7 0.3282(2) 0.15786(15) 0.95359(13) 0.0377(10) Uani d . . . 1.0 . .
C C8 0.2710(2) 0.15633(17) 0.96487(15) 0.0459(12) Uani d . . . 1.0 . .
H H8 0.2666 0.1372 0.9872 0.055 Uiso calc U . R 1.0 . .
C C9 0.2204(2) 0.18316(17) 0.94296(17) 0.0504(12) Uani d . . . 1.0 . .
H H9 0.1812 0.1826 0.9505 0.06 Uiso calc U . R 1.0 . .
C C10 0.2265(2) 0.21052(19) 0.91045(18) 0.0574(14) Uani d . . . 1.0 . .
H H10 0.1911 0.2281 0.8953 0.069 Uiso calc U . R 1.0 . .
C C11 0.2840(2) 0.21290(18) 0.89942(16) 0.0542(13) Uani d . . . 1.0 . .
H H11 0.2882 0.2324 0.8773 0.065 Uiso calc U . R 1.0 . .
C C12 0.3349(2) 0.18641(16) 0.92118(14) 0.0404(11) Uani d . . . 1.0 . .
C C13 0.4031(2) 0.18351(16) 0.91640(16) 0.0470(12) Uani d . . . 1.0 . .
H H13 0.4021 0.1719 0.8878 0.056 Uiso calc U . R 1.0 . .
C C14 0.4329(2) 0.23084(16) 0.92260(15) 0.0432(11) Uani d . . . 1.0 . .
H H14A 0.4105 0.2514 0.8996 0.052 Uiso calc U . R 1.0 . .
H H14B 0.4291 0.244 0.9494 0.052 Uiso calc U . R 1.0 . .
C C15 0.5307(2) 0.26855(16) 0.92635(13) 0.0377(10) Uani d . . . 1.0 . .
C C16 0.6410(2) 0.29512(14) 0.93405(13) 0.0370(10) Uani d . . . 1.0 . .
C C17 0.7051(2) 0.27840(14) 0.94371(12) 0.0351(10) Uani d . . . 1.0 . .
C C18 0.7744(2) 0.21742(15) 0.95765(12) 0.0347(10) Uani d . . . 1.0 . .
C C19 0.8280(2) 0.24582(15) 0.96370(13) 0.0382(10) Uani d . . . 1.0 . .
H H19 0.8698 0.2332 0.9709 0.046 Uiso calc U . R 1.0 . .
C C20 0.8191(2) 0.29195(16) 0.95899(13) 0.0393(11) Uani d . . . 1.0 . .
C C21 0.7562(2) 0.31023(15) 0.94894(13) 0.0380(10) Uani d . . . 1.0 . .
C C22 0.7428(2) 0.35744(16) 0.94363(15) 0.0477(12) Uani d . . . 1.0 . .
H H22 0.7766 0.3789 0.9468 0.057 Uiso calc U . R 1.0 . .
C C23 0.6806(3) 0.37232(17) 0.93382(17) 0.0563(14) Uani d . . . 1.0 . .
H H23 0.6721 0.4042 0.93 0.068 Uiso calc U . R 1.0 . .
C C24 0.6287(2) 0.34136(16) 0.92925(16) 0.0474(12) Uani d . . . 1.0 . .
H H24 0.5861 0.3525 0.923 0.057 Uiso calc U . R 1.0 . .
C C25 0.9317(2) 0.30877(19) 0.97096(18) 0.0567(14) Uani d . . . 1.0 . .
H H25A 0.9389 0.2827 0.9909 0.068 Uiso calc U . R 1.0 . .
H H25B 0.9602 0.3341 0.9843 0.068 Uiso calc U . R 1.0 . .
C C26 0.9492(3) 0.2941(2) 0.93150(19) 0.0668(16) Uani d . . . 1.0 . .
H H26 0.9233 0.2665 0.9197 0.08 Uiso calc U . R 1.0 . .
C C27 1.0202(3) 0.2816(3) 0.9410(3) 0.100(2) Uani d . . . 1.0 . .
H H27A 1.046 0.3094 0.9487 0.15 Uiso calc U . R 1.0 . .
H H27B 1.029 0.2677 0.9161 0.15 Uiso calc U . R 1.0 . .
H H27C 1.0309 0.2597 0.9644 0.15 Uiso calc U . R 1.0 . .
C C28 0.9334(3) 0.3328(2) 0.8989(2) 0.0784(19) Uani d . . . 1.0 . .
H H28A 0.8872 0.3372 0.8898 0.118 Uiso calc U . R 1.0 . .
H H28B 0.9493 0.3247 0.8747 0.118 Uiso calc U . R 1.0 . .
H H28C 0.9538 0.3613 0.9114 0.118 Uiso calc U . R 1.0 . .
C C29 0.7846(2) 0.16615(14) 0.96147(12) 0.0314(9) Uani d . . . 1.0 . .
C C30 0.7232(2) 0.09390(13) 0.94228(12) 0.0301(9) Uani d . . . 1.0 . .
C C31 0.66185(19) 0.07913(14) 0.91763(12) 0.0296(9) Uani d . . . 1.0 . .
C C32 0.56299(19) 0.09898(14) 0.87603(13) 0.0309(9) Uani d . . . 1.0 . .
C C33 0.5436(2) 0.05291(14) 0.86966(13) 0.0332(9) Uani d . . . 1.0 . .
H H33 0.5016 0.0453 0.854 0.04 Uiso calc U . R 1.0 . .
C C34 0.58678(19) 0.01904(14) 0.88660(13) 0.0324(9) Uani d . . . 1.0 . .
C C35 0.64904(19) 0.03166(13) 0.91134(12) 0.0306(9) Uani d . . . 1.0 . .
C C36 0.6982(2) -0.00026(14) 0.92853(13) 0.0337(9) Uani d . . . 1.0 . .
H H36 0.6905 -0.0322 0.9245 0.04 Uiso calc U . R 1.0 . .
C C37 0.7567(2) 0.01507(14) 0.95096(13) 0.0343(9) Uani d . . . 1.0 . .
H H37 0.7895 -0.0067 0.9617 0.041 Uiso calc U . R 1.0 . .
C C38 0.7698(2) 0.06218(15) 0.95864(13) 0.0345(9) Uani d . . . 1.0 . .
H H38 0.8105 0.0719 0.975 0.041 Uiso calc U . R 1.0 . .
C C39 0.5177(2) -0.04166(14) 0.85310(15) 0.0394(10) Uani d . . . 1.0 . .
H H39A 0.5119 -0.0263 0.8256 0.047 Uiso calc U . R 1.0 . .
H H39B 0.4813 -0.0334 0.8644 0.047 Uiso calc U . R 1.0 . .
C C40 0.5200(2) -0.09303(15) 0.84768(16) 0.0437(11) Uani d . . . 1.0 . .
H H40 0.4807 -0.1022 0.8258 0.052 Uiso calc U . R 1.0 . .
C C41 0.5772(2) -0.10763(16) 0.83240(18) 0.0498(13) Uani d . . . 1.0 . .
H H41A 0.5751 -0.093 0.8054 0.075 Uiso calc U . R 1.0 . .
H H41B 0.5769 -0.1411 0.8291 0.075 Uiso calc U . R 1.0 . .
H H41C 0.6166 -0.0983 0.8529 0.075 Uiso calc U . R 1.0 . .
C C42 0.5200(3) -0.11871(17) 0.88815(17) 0.0552(13) Uani d . . . 1.0 . .
H H42A 0.5606 -0.1134 0.9091 0.083 Uiso calc U . R 1.0 . .
H H42B 0.5146 -0.1516 0.8823 0.083 Uiso calc U . R 1.0 . .
H H42C 0.4849 -0.1075 0.8989 0.083 Uiso calc U . R 1.0 . .
C C43 0.51893(19) 0.13660(14) 0.85416(13) 0.0311(9) Uani d . . . 1.0 . .
C C44 0.52892(19) 0.21630(13) 0.82830(12) 0.0295(9) Uani d . . . 1.0 . .
C C45 0.57812(18) 0.24857(13) 0.82712(11) 0.0256(8) Uani d . . . 1.0 . .
C C46 0.68479(18) 0.26278(13) 0.83769(11) 0.0253(8) Uani d . . . 1.0 . .
C C47 0.67358(19) 0.30929(13) 0.82581(12) 0.0280(8) Uani d . . . 1.0 . .
H H47 0.708 0.3296 0.8263 0.034 Uiso calc U . R 1.0 . .
C C48 0.61144(19) 0.32443(13) 0.81352(12) 0.0292(9) Uani d . . . 1.0 . .
C C49 0.56062(18) 0.29321(13) 0.81222(12) 0.0278(8) Uani d . . . 1.0 . .
C C50 0.4950(2) 0.30477(14) 0.79650(13) 0.0348(10) Uani d . . . 1.0 . .
H H50 0.483 0.3348 0.7864 0.042 Uiso calc U . R 1.0 . .
C C51 0.4494(2) 0.27226(14) 0.79609(14) 0.0352(10) Uani d . . . 1.0 . .
H H51 0.4058 0.2798 0.7843 0.042 Uiso calc U . R 1.0 . .
C C52 0.46521(19) 0.22792(14) 0.81265(13) 0.0337(9) Uani d . . . 1.0 . .
H H52 0.4327 0.2063 0.8131 0.04 Uiso calc U . R 1.0 . .
C C53 0.6398(2) 0.40215(14) 0.80163(15) 0.0384(10) Uani d . . . 1.0 . .
H H53A 0.6616 0.3953 0.7796 0.046 Uiso calc U . R 1.0 . .
H H53B 0.672 0.403 0.8291 0.046 Uiso calc U . R 1.0 . .
C C54 0.6050(2) 0.44815(13) 0.79290(13) 0.0334(9) Uani d . . . 1.0 . .
H H54 0.583 0.4538 0.8155 0.04 Uiso calc U . R 1.0 . .
C C55 0.5553(3) 0.44738(17) 0.75134(17) 0.0603(15) Uani d . . . 1.0 . .
H H55A 0.532 0.4766 0.7472 0.09 Uiso calc U . R 1.0 . .
H H55B 0.5254 0.4221 0.7511 0.09 Uiso calc U . R 1.0 . .
H H55C 0.5761 0.4429 0.7287 0.09 Uiso calc U . R 1.0 . .
C C56 0.6535(2) 0.48657(15) 0.79458(17) 0.0472(12) Uani d . . . 1.0 . .
H H56A 0.6736 0.4827 0.7716 0.071 Uiso calc U . R 1.0 . .
H H56B 0.6861 0.4853 0.8214 0.071 Uiso calc U . R 1.0 . .
H H56C 0.6318 0.5163 0.7918 0.071 Uiso calc U . R 1.0 . .
C C57 0.75368(18) 0.24600(13) 0.84968(11) 0.0253(8) Uani d . . . 1.0 . .
C C58 0.83325(18) 0.18609(13) 0.85502(13) 0.0294(9) Uani d . . . 1.0 . .
H H58A 0.8553 0.1946 0.8843 0.035 Uiso calc U . R 1.0 . .
H H58B 0.8536 0.2033 0.8361 0.035 Uiso calc U . R 1.0 . .
C C59 0.84144(17) 0.13514(13) 0.84914(12) 0.0258(8) Uani d . . . 1.0 . .
C C60 0.84103(17) 0.11686(13) 0.80949(12) 0.0256(8) Uani d . . . 1.0 . .
C C61 0.84415(17) 0.07013(13) 0.80337(12) 0.0268(8) Uani d . . . 1.0 . .
H H61 0.844 0.0585 0.7765 0.032 Uiso calc U . R 1.0 . .
C C62 0.84753(18) 0.03990(13) 0.83690(13) 0.0297(9) Uani d . . . 1.0 . .
C C63 0.84920(18) 0.05696(14) 0.87642(12) 0.0301(9) Uani d . . . 1.0 . .
H H63 0.852 0.0368 0.8994 0.036 Uiso calc U . R 1.0 . .
C C64 0.84663(18) 0.10435(14) 0.88170(12) 0.0302(9) Uani d . . . 1.0 . .
H H64 0.8485 0.116 0.9089 0.036 Uiso calc U . R 1.0 . .
C C65 0.8234(2) 0.13177(14) 0.73566(12) 0.0329(9) Uani d . . . 1.0 . .
H H65A 0.8601 0.1144 0.732 0.049 Uiso calc U . R 1.0 . .
H H65B 0.815 0.1577 0.7161 0.049 Uiso calc U . R 1.0 . .
H H65C 0.7859 0.1117 0.7301 0.049 Uiso calc U . R 1.0 . .
C C66 0.8466(2) -0.03841(15) 0.85847(15) 0.0410(11) Uani d . . . 1.0 . .
H H66A 0.8853 -0.0355 0.8816 0.061 Uiso calc U . R 1.0 . .
H H66B 0.8443 -0.0694 0.8466 0.061 Uiso calc U . R 1.0 . .
H H66C 0.8091 -0.0329 0.869 0.061 Uiso calc U . R 1.0 . .
C C67 0.72041(16) 0.17301(12) 0.81480(11) 0.0230(8) Uani d . . . 1.0 . .
C C68 0.70707(17) 0.18693(12) 0.77250(11) 0.0228(8) Uani d . . . 1.0 . .
C C69 0.71806(17) 0.24062(12) 0.72418(12) 0.0254(8) Uani d . . . 1.0 . .
C C70 0.68054(19) 0.21502(13) 0.69020(12) 0.0283(9) Uani d . . . 1.0 . .
H H70 0.6732 0.2258 0.6622 0.034 Uiso calc U . R 1.0 . .
C C71 0.65499(18) 0.17433(13) 0.69866(12) 0.0263(8) Uani d . . . 1.0 . .
C C72 0.66674(17) 0.15926(12) 0.74138(12) 0.0256(8) Uani d . . . 1.0 . .
C C73 0.63950(18) 0.11902(12) 0.75338(12) 0.0276(8) Uani d . . . 1.0 . .
H H73 0.6118 0.1005 0.7327 0.033 Uiso calc U . R 1.0 . .
C C74 0.65315(18) 0.10683(13) 0.79473(12) 0.0280(8) Uani d . . . 1.0 . .
H H74 0.6341 0.0801 0.8026 0.034 Uiso calc U . R 1.0 . .
C C75 0.69498(17) 0.13324(12) 0.82576(12) 0.0252(8) Uani d . . . 1.0 . .
H H75 0.7056 0.1236 0.8542 0.03 Uiso calc U . R 1.0 . .
C C76 0.5915(2) 0.16410(14) 0.62800(12) 0.0365(10) Uani d . . . 1.0 . .
H H76A 0.6261 0.1677 0.6138 0.044 Uiso calc U . R 1.0 . .
H H76B 0.5714 0.1944 0.6289 0.044 Uiso calc U . R 1.0 . .
C C77 0.5424(2) 0.12977(15) 0.60453(14) 0.0414(11) Uani d . . . 1.0 . .
H H77 0.5217 0.1433 0.5764 0.05 Uiso calc U . R 1.0 . .
C C78 0.4907(2) 0.12211(18) 0.62678(15) 0.0511(13) Uani d . . . 1.0 . .
H H78A 0.5086 0.1059 0.6533 0.077 Uiso calc U . R 1.0 . .
H H78B 0.4564 0.1037 0.6089 0.077 Uiso calc U . R 1.0 . .
H H78C 0.4736 0.1518 0.6326 0.077 Uiso calc U . R 1.0 . .
C C79 0.5735(3) 0.08505(17) 0.59711(16) 0.0555(14) Uani d . . . 1.0 . .
H H79A 0.602 0.0907 0.5792 0.083 Uiso calc U . R 1.0 . .
H H79B 0.5404 0.0631 0.5833 0.083 Uiso calc U . R 1.0 . .
H H79C 0.5979 0.0725 0.624 0.083 Uiso calc U . R 1.0 . .
C C80 0.73340(19) 0.28998(13) 0.71710(12) 0.0275(8) Uani d . . . 1.0 . .
C C81 0.8065(2) 0.35359(13) 0.72354(14) 0.0340(9) Uani d . . . 1.0 . .
H H81A 0.7734 0.3635 0.6983 0.041 Uiso calc U . R 1.0 . .
H H81B 0.8482 0.3552 0.7167 0.041 Uiso calc U . R 1.0 . .
C C82 0.80736(18) 0.38711(13) 0.75867(14) 0.0320(9) Uani d . . . 1.0 . .
C C83 0.81256(19) 0.43414(14) 0.74997(16) 0.0388(11) Uani d . . . 1.0 . .
C C84 0.8162(2) 0.46672(15) 0.78102(17) 0.0455(12) Uani d . . . 1.0 . .
H H84 0.8195 0.4984 0.775 0.055 Uiso calc U . R 1.0 . .
C C85 0.8151(2) 0.45310(16) 0.82076(18) 0.0487(13) Uani d . . . 1.0 . .
C C86 0.8086(2) 0.40726(15) 0.83047(15) 0.0412(11) Uani d . . . 1.0 . .
H H86 0.8069 0.3981 0.8578 0.049 Uiso calc U . R 1.0 . .
C C87 0.80465(19) 0.37497(14) 0.79840(14) 0.0358(10) Uani d . . . 1.0 . .
H H87 0.7999 0.3435 0.8044 0.043 Uiso calc U . R 1.0 . .
C C88 0.8190(2) 0.49053(15) 0.69834(19) 0.0530(14) Uani d . . . 1.0 . .
H H88A 0.7826 0.5079 0.7025 0.08 Uiso calc U . R 1.0 . .
H H88B 0.8194 0.4923 0.6688 0.08 Uiso calc U . R 1.0 . .
H H88C 0.8586 0.5036 0.7159 0.08 Uiso calc U . R 1.0 . .
C C89 0.8208(3) 0.4752(2) 0.8911(2) 0.083(2) Uani d . . . 1.0 . .
H H89A 0.7797 0.4616 0.8912 0.125 Uiso calc U . R 1.0 . .
H H89B 0.8284 0.5024 0.9093 0.125 Uiso calc U . R 1.0 . .
H H89C 0.8549 0.4528 0.9015 0.125 Uiso calc U . R 1.0 . .
C C90 0.84923(19) 0.27591(13) 0.74494(13) 0.0300(9) Uani d . . . 1.0 . .
C C91 0.86785(19) 0.24915(13) 0.71395(12) 0.0284(9) Uani d . . . 1.0 . .
C C92 0.8490(2) 0.22262(14) 0.64649(14) 0.0374(10) Uani d . . . 1.0 . .
C C93 0.9051(2) 0.19605(14) 0.65558(15) 0.0389(10) Uani d . . . 1.0 . .
H H93 0.9155 0.1777 0.6346 0.047 Uiso calc U . R 1.0 . .
C C94 0.9443(2) 0.19738(14) 0.69565(14) 0.0358(10) Uani d . . . 1.0 . .
C C95 0.92568(19) 0.22369(13) 0.72665(14) 0.0335(9) Uani d . . . 1.0 . .
C C96 0.9626(2) 0.22516(14) 0.76875(14) 0.0369(10) Uani d . . . 1.0 . .
H H96 1.0015 0.2085 0.7769 0.044 Uiso calc U . R 1.0 . .
C C97 0.9427(2) 0.25039(14) 0.79786(14) 0.0363(10) Uani d . . . 1.0 . .
H H97 0.9675 0.2508 0.8262 0.044 Uiso calc U . R 1.0 . .
C C98 0.8858(2) 0.27573(13) 0.78590(13) 0.0333(9) Uani d . . . 1.0 . .
H H98 0.8723 0.293 0.8064 0.04 Uiso calc U . R 1.0 . .
C C99 1.0174(2) 0.13951(16) 0.68399(17) 0.0466(12) Uani d . . . 1.0 . .
H H99A 1.0641 0.1347 0.6924 0.056 Uiso calc U . R 1.0 . .
H H99B 1.0049 0.1487 0.6541 0.056 Uiso calc U . R 1.0 . .
C C100 0.9840(3) 0.09523(18) 0.6893(2) 0.0647(16) Uani d . . . 1.0 . .
H H100 0.9371 0.0998 0.678 0.078 Uiso calc U . R 1.0 . .
C C101 0.9980(3) 0.0836(2) 0.7364(2) 0.086(2) Uani d . . . 1.0 . .
H H10A 1.044 0.0802 0.7483 0.129 Uiso calc U . R 1.0 . .
H H10B 0.9766 0.0548 0.7399 0.129 Uiso calc U . R 1.0 . .
H H10C 0.9821 0.1083 0.751 0.129 Uiso calc U . R 1.0 . .
C C102 1.0049(3) 0.0578(2) 0.6642(3) 0.124(4) Uani d . . . 1.0 . .
H H10D 1.0068 0.0701 0.637 0.186 Uiso calc U . R 1.0 . .
H H10E 0.9743 0.0325 0.6599 0.186 Uiso calc U . R 1.0 . .
H H10F 1.0471 0.0466 0.6795 0.186 Uiso calc U . R 1.0 . .
C C103 0.8090(3) 0.22075(17) 0.60188(15) 0.0492(12) Uani d . . . 1.0 . .
C C104 0.7200(4) 0.2502(2) 0.55019(18) 0.0752(19) Uani d . . . 1.0 . .
H H10G 0.7066 0.2821 0.5422 0.09 Uiso calc U . R 1.0 . .
H H10H 0.7431 0.2378 0.5305 0.09 Uiso calc U . R 1.0 . .
C C105 0.6692(5) 0.2230(4) 0.5517(3) 0.109(3) Uani d . . . 1.0 . .
H H105 0.6441 0.2312 0.5702 0.131 Uiso calc U . R 1.0 . .
C C106 0.6544(7) 0.1870(4) 0.5291(2) 0.159(5) Uani d . . . 1.0 . .
H H10I 0.679 0.1784 0.5104 0.191 Uiso calc U . R 1.0 . .
H H10J 0.6189 0.1689 0.5309 0.191 Uiso calc U . R 1.0 . .
C C107 0.6406(2) 0.36454(14) 0.57917(12) 0.0311(9) Uani d . . . 1.0 . .
C C108 0.6917(2) 0.34427(15) 0.60802(13) 0.0384(10) Uani d . . . 1.0 . .
H H108 0.6848 0.3258 0.6301 0.046 Uiso calc U . R 1.0 . .
C C109 0.7534(2) 0.35153(16) 0.60403(14) 0.0418(11) Uani d . . . 1.0 . .
H H109 0.7887 0.3381 0.6237 0.05 Uiso calc U . R 1.0 . .
C C110 0.7634(2) 0.37817(15) 0.57164(14) 0.0392(10) Uani d . . . 1.0 . .
H H110 0.8055 0.3824 0.5691 0.047 Uiso calc U . R 1.0 . .
C C111 0.71272(19) 0.39871(14) 0.54295(13) 0.0331(9) Uani d . . . 1.0 . .
H H111 0.72 0.417 0.5209 0.04 Uiso calc U . R 1.0 . .
C C112 0.65113(19) 0.39225(13) 0.54683(12) 0.0284(9) Uani d . . . 1.0 . .
C C113 0.58912(19) 0.40997(13) 0.52230(12) 0.0299(9) Uani d . . . 1.0 . .
C C114 0.5738(2) 0.44036(14) 0.48848(13) 0.0355(10) Uani d . . . 1.0 . .
H H114 0.6062 0.4528 0.4773 0.043 Uiso calc U . R 1.0 . .
C C115 0.5107(2) 0.45189(15) 0.47164(14) 0.0395(10) Uani d . . . 1.0 . .
H H115 0.4996 0.4726 0.4486 0.047 Uiso calc U . R 1.0 . .
C C116 0.4635(2) 0.43386(15) 0.48763(14) 0.0399(10) Uani d . . . 1.0 . .
H H116 0.4203 0.4419 0.4752 0.048 Uiso calc U . R 1.0 . .
C C117 0.4779(2) 0.40420(14) 0.52158(14) 0.0365(10) Uani d . . . 1.0 . .
H H117 0.445 0.3922 0.5325 0.044 Uiso calc U . R 1.0 . .
C C118 0.54116(19) 0.39221(13) 0.53948(12) 0.0301(9) Uani d . . . 1.0 . .
C C119 0.57050(19) 0.36205(13) 0.57706(13) 0.0308(9) Uani d . . . 1.0 . .
H H119 0.563 0.3763 0.6029 0.037 Uiso calc U . R 1.0 . .
C C120 0.5470(2) 0.31275(14) 0.57347(14) 0.0356(10) Uani d . . . 1.0 . .
H H12A 0.5523 0.2986 0.5474 0.043 Uiso calc U . R 1.0 . .
H H12B 0.5714 0.2945 0.5977 0.043 Uiso calc U . R 1.0 . .
C C121 0.4517(2) 0.27262(13) 0.57233(12) 0.0319(9) Uani d . . . 1.0 . .
C C122 0.3414(2) 0.24624(13) 0.56678(12) 0.0314(9) Uani d . . . 1.0 . .
C C123 0.2780(2) 0.26457(14) 0.55763(12) 0.0316(9) Uani d . . . 1.0 . .
C C124 0.21256(19) 0.32749(14) 0.54321(12) 0.0300(9) Uani d . . . 1.0 . .
C C125 0.1573(2) 0.30043(15) 0.53639(13) 0.0337(9) Uani d . . . 1.0 . .
H H125 0.1162 0.3141 0.5282 0.04 Uiso calc U . R 1.0 . .
C C126 0.1637(2) 0.25402(15) 0.54173(12) 0.0348(10) Uani d . . . 1.0 . .
C C127 0.2253(2) 0.23411(15) 0.55209(13) 0.0357(10) Uani d . . . 1.0 . .
C C128 0.2370(2) 0.18632(15) 0.55725(14) 0.0415(11) Uani d . . . 1.0 . .
H H128 0.2024 0.1656 0.5543 0.05 Uiso calc U . R 1.0 . .
C C129 0.2980(2) 0.17003(15) 0.56649(15) 0.0464(12) Uani d . . . 1.0 . .
H H129 0.3049 0.1379 0.5698 0.056 Uiso calc U . R 1.0 . .
C C130 0.3514(2) 0.19971(14) 0.57137(13) 0.0389(10) Uani d . . . 1.0 . .
H H130 0.3934 0.1875 0.5777 0.047 Uiso calc U . R 1.0 . .
C C131 0.0505(2) 0.23999(17) 0.52862(15) 0.0467(12) Uani d . . . 1.0 . .
H H13A 0.0213 0.2154 0.5144 0.056 Uiso calc U . R 1.0 . .
H H13B 0.0454 0.2663 0.5091 0.056 Uiso calc U . R 1.0 . .
C C132 0.0313(2) 0.25489(17) 0.56737(16) 0.0482(12) Uani d . . . 1.0 . .
H H132 0.0565 0.2827 0.5793 0.058 Uiso calc U . R 1.0 . .
C C133 -0.0396(3) 0.2675(2) 0.5542(2) 0.0641(15) Uani d . . . 1.0 . .
H H13C -0.046 0.2939 0.5352 0.096 Uiso calc U . R 1.0 . .
H H13D -0.0538 0.2752 0.5791 0.096 Uiso calc U . R 1.0 . .
H H13E -0.0642 0.2413 0.5397 0.096 Uiso calc U . R 1.0 . .
C C134 0.0446(3) 0.2172(2) 0.60023(17) 0.0622(15) Uani d . . . 1.0 . .
H H13F 0.0227 0.189 0.5881 0.093 Uiso calc U . R 1.0 . .
H H13G 0.0292 0.2267 0.6243 0.093 Uiso calc U . R 1.0 . .
H H13H 0.0906 0.2115 0.6095 0.093 Uiso calc U . R 1.0 . .
C C135 0.20537(19) 0.37844(14) 0.53853(12) 0.0295(9) Uani d . . . 1.0 . .
C C136 0.26941(18) 0.44959(13) 0.55982(12) 0.0263(8) Uani d . . . 1.0 . .
C C137 0.33155(17) 0.46360(12) 0.58378(11) 0.0243(8) Uani d . . . 1.0 . .
C C138 0.43068(18) 0.44288(13) 0.62452(11) 0.0252(8) Uani d . . . 1.0 . .
C C139 0.45241(18) 0.48866(12) 0.63000(11) 0.0243(8) Uani d . . . 1.0 . .
H H139 0.4948 0.4958 0.6453 0.029 Uiso calc U . R 1.0 . .
C C140 0.40964(18) 0.52262(12) 0.61219(12) 0.0261(8) Uani d . . . 1.0 . .
C C141 0.34643(18) 0.51103(13) 0.58867(12) 0.0253(8) Uani d . . . 1.0 . .
C C142 0.29903(19) 0.54403(13) 0.57134(12) 0.0292(9) Uani d . . . 1.0 . .
H H142 0.3082 0.5759 0.5748 0.035 Uiso calc U . R 1.0 . .
C C143 0.23971(19) 0.52927(14) 0.54950(12) 0.0305(9) Uani d . . . 1.0 . .
H H143 0.2078 0.5515 0.5383 0.037 Uiso calc U . R 1.0 . .
C C144 0.22419(19) 0.48260(14) 0.54311(12) 0.0304(9) Uani d . . . 1.0 . .
H H144 0.1828 0.4737 0.5274 0.036 Uiso calc U . R 1.0 . .
C C145 0.48334(18) 0.58378(13) 0.64009(14) 0.0330(9) Uani d . . . 1.0 . .
H H14C 0.5178 0.5715 0.6287 0.04 Uiso calc U . R 1.0 . .
H H14D 0.4907 0.5732 0.6695 0.04 Uiso calc U . R 1.0 . .
C C146 0.4826(2) 0.63607(14) 0.63823(15) 0.0377(10) Uani d . . . 1.0 . .
H H146 0.5232 0.6471 0.6578 0.045 Uiso calc U . R 1.0 . .
C C147 0.4812(2) 0.65369(16) 0.59440(17) 0.0499(12) Uani d . . . 1.0 . .
H H14E 0.5168 0.6403 0.5854 0.075 Uiso calc U . R 1.0 . .
H H14F 0.4852 0.6872 0.5951 0.075 Uiso calc U . R 1.0 . .
H H14G 0.4409 0.6449 0.5746 0.075 Uiso calc U . R 1.0 . .
C C148 0.4274(2) 0.65564(15) 0.65375(16) 0.0434(11) Uani d . . . 1.0 . .
H H14H 0.3868 0.6462 0.6346 0.065 Uiso calc U . R 1.0 . .
H H14I 0.4301 0.6892 0.6545 0.065 Uiso calc U . R 1.0 . .
H H14J 0.4301 0.644 0.682 0.065 Uiso calc U . R 1.0 . .
C C149 0.47399(18) 0.40541(13) 0.64653(12) 0.0255(8) Uani d . . . 1.0 . .
C C150 0.46569(18) 0.32562(13) 0.67213(12) 0.0263(8) Uani d . . . 1.0 . .
C C151 0.41701(18) 0.29283(13) 0.67384(12) 0.0263(8) Uani d . . . 1.0 . .
C C152 0.31059(18) 0.27741(13) 0.66443(12) 0.0264(8) Uani d . . . 1.0 . .
C C153 0.32346(19) 0.23109(13) 0.67707(13) 0.0308(9) Uani d . . . 1.0 . .
H H153 0.2897 0.2106 0.6774 0.037 Uiso calc U . R 1.0 . .
C C154 0.38561(19) 0.21654(13) 0.68875(12) 0.0302(9) Uani d . . . 1.0 . .
C C155 0.43585(19) 0.24827(13) 0.68914(12) 0.0285(9) Uani d . . . 1.0 . .
C C156 0.5012(2) 0.23746(14) 0.70438(13) 0.0335(9) Uani d . . . 1.0 . .
H H156 0.5139 0.2076 0.7147 0.04 Uiso calc U . R 1.0 . .
C C157 0.5463(2) 0.27049(14) 0.70411(13) 0.0332(9) Uani d . . . 1.0 . .
H H157 0.5902 0.2634 0.7154 0.04 Uiso calc U . R 1.0 . .
C C158 0.52894(19) 0.31461(13) 0.68742(12) 0.0302(9) Uani d . . . 1.0 . .
H H158 0.5609 0.3366 0.6868 0.036 Uiso calc U . R 1.0 . .
C C159 0.3590(2) 0.13871(14) 0.70056(15) 0.0393(10) Uani d . . . 1.0 . .
H H15A 0.3262 0.1384 0.6733 0.047 Uiso calc U . R 1.0 . .
H H15B 0.3378 0.1448 0.7231 0.047 Uiso calc U . R 1.0 . .
C C160 0.3935(2) 0.09298(14) 0.70792(14) 0.0371(10) Uani d . . . 1.0 . .
H H160 0.4149 0.0879 0.685 0.045 Uiso calc U . R 1.0 . .
C C161 0.3453(2) 0.05450(15) 0.70645(19) 0.0544(14) Uani d . . . 1.0 . .
H H16A 0.3247 0.0587 0.7292 0.082 Uiso calc U . R 1.0 . .
H H16B 0.3673 0.0248 0.7097 0.082 Uiso calc U . R 1.0 . .
H H16C 0.313 0.0553 0.6794 0.082 Uiso calc U . R 1.0 . .
C C162 0.4444(3) 0.09290(18) 0.75001(18) 0.0687(17) Uani d . . . 1.0 . .
H H16D 0.4745 0.118 0.7505 0.103 Uiso calc U . R 1.0 . .
H H16E 0.4673 0.0636 0.7536 0.103 Uiso calc U . R 1.0 . .
H H16F 0.4239 0.097 0.7729 0.103 Uiso calc U . R 1.0 . .
C C163 0.24123(19) 0.29308(13) 0.65353(12) 0.0285(9) Uani d . . . 1.0 . .
C C164 0.16062(19) 0.35207(14) 0.64939(14) 0.0350(10) Uani d . . . 1.0 . .
H H16G 0.1422 0.3359 0.6698 0.042 Uiso calc U . R 1.0 . .
H H16H 0.1371 0.342 0.6209 0.042 Uiso calc U . R 1.0 . .
C C165 0.15229(18) 0.40337(14) 0.65335(14) 0.0330(9) Uani d . . . 1.0 . .
C C166 0.15526(18) 0.42393(13) 0.69256(13) 0.0304(9) Uani d . . . 1.0 . .
C C167 0.15419(19) 0.47126(14) 0.69686(14) 0.0348(10) Uani d . . . 1.0 . .
H H167 0.1565 0.4847 0.7234 0.042 Uiso calc U . R 1.0 . .
C C168 0.1497(2) 0.49915(15) 0.66155(16) 0.0413(11) Uani d . . . 1.0 . .
C C169 0.1441(2) 0.47983(16) 0.62270(15) 0.0420(11) Uani d . . . 1.0 . .
H H169 0.1396 0.4987 0.5987 0.05 Uiso calc U . R 1.0 . .
C C170 0.1452(2) 0.43257(16) 0.61911(14) 0.0395(10) Uani d . . . 1.0 . .
H H170 0.1409 0.4195 0.5922 0.047 Uiso calc U . R 1.0 . .
C C171 0.1757(2) 0.41353(14) 0.76677(14) 0.0374(10) Uani d . . . 1.0 . .
H H17A 0.2136 0.433 0.7708 0.056 Uiso calc U . R 1.0 . .
H H17B 0.1843 0.3888 0.7876 0.056 Uiso calc U . R 1.0 . .
H H17C 0.1397 0.432 0.7702 0.056 Uiso calc U . R 1.0 . .
C C172 0.1524(3) 0.57645(17) 0.63698(19) 0.0627(16) Uani d . . . 1.0 . .
H H17D 0.1897 0.57 0.6265 0.094 Uiso calc U . R 1.0 . .
H H17E 0.1546 0.6081 0.6472 0.094 Uiso calc U . R 1.0 . .
H H17F 0.1135 0.5724 0.6142 0.094 Uiso calc U . R 1.0 . .
C C173 0.27378(17) 0.36718(13) 0.68648(13) 0.0271(8) Uani d . . . 1.0 . .
C C174 0.28977(18) 0.35494(12) 0.73007(13) 0.0277(9) Uani d . . . 1.0 . .
C C175 0.28091(19) 0.30372(13) 0.78033(14) 0.0326(9) Uani d . . . 1.0 . .
C C176 0.3190(2) 0.33047(14) 0.81310(14) 0.0372(10) Uani d . . . 1.0 . .
H H176 0.3273 0.321 0.8415 0.045 Uiso calc U . R 1.0 . .
C C177 0.3438(2) 0.37095(13) 0.80238(14) 0.0339(9) Uani d . . . 1.0 . .
C C178 0.33039(18) 0.38413(13) 0.75954(13) 0.0290(9) Uani d . . . 1.0 . .
C C179 0.35568(19) 0.42407(13) 0.74553(13) 0.0317(9) Uani d . . . 1.0 . .
H H179 0.3835 0.4435 0.7652 0.038 Uiso calc U . R 1.0 . .
C C180 0.34032(19) 0.43474(13) 0.70390(13) 0.0316(9) Uani d . . . 1.0 . .
H H180 0.3584 0.4612 0.6948 0.038 Uiso calc U . R 1.0 . .
C C181 0.29800(18) 0.40701(12) 0.67420(13) 0.0287(9) Uani d . . . 1.0 . .
H H181 0.2861 0.4158 0.6455 0.034 Uiso calc U . R 1.0 . .
C C182 0.4073(2) 0.38526(17) 0.87252(14) 0.0466(12) Uani d . . . 1.0 . .
H H18A 0.4293 0.3554 0.8733 0.056 Uiso calc U . R 1.0 . .
H H18B 0.3726 0.3817 0.8865 0.056 Uiso calc U . R 1.0 . .
C C183 0.4538(3) 0.42170(18) 0.89445(16) 0.0522(13) Uani d . . . 1.0 . .
H H183 0.4741 0.4109 0.9237 0.063 Uiso calc U . R 1.0 . .
C C184 0.4193(3) 0.4665(2) 0.8972(2) 0.083(2) Uani d . . . 1.0 . .
H H18C 0.3978 0.4772 0.8689 0.125 Uiso calc U . R 1.0 . .
H H18D 0.4501 0.4897 0.9114 0.125 Uiso calc U . R 1.0 . .
H H18E 0.3877 0.4616 0.9131 0.125 Uiso calc U . R 1.0 . .
C C185 0.5065(3) 0.4289(2) 0.87216(16) 0.0574(14) Uani d . . . 1.0 . .
H H18F 0.5276 0.3995 0.8703 0.086 Uiso calc U . R 1.0 . .
H H18G 0.5378 0.4509 0.8881 0.086 Uiso calc U . R 1.0 . .
H H18H 0.4879 0.4409 0.8439 0.086 Uiso calc U . R 1.0 . .
C C186 0.2652(2) 0.25516(14) 0.79048(15) 0.0384(10) Uani d . . . 1.0 . .
C C187 0.1918(2) 0.19161(13) 0.78489(16) 0.0403(11) Uani d . . . 1.0 . .
H H18I 0.15 0.1898 0.7914 0.048 Uiso calc U . R 1.0 . .
H H18J 0.2248 0.1814 0.8101 0.048 Uiso calc U . R 1.0 . .
C C188 0.1915(2) 0.15917(14) 0.74924(15) 0.0376(10) Uani d . . . 1.0 . .
C C189 0.1864(2) 0.11192(14) 0.75642(16) 0.0394(11) Uani d . . . 1.0 . .
C C190 0.1835(2) 0.08036(15) 0.72481(16) 0.0436(11) Uani d . . . 1.0 . .
H H190 0.1807 0.0485 0.7302 0.052 Uiso calc U . R 1.0 . .
C C191 0.1848(2) 0.09533(16) 0.68486(17) 0.0458(12) Uani d . . . 1.0 . .
C C192 0.1903(2) 0.14175(16) 0.67692(16) 0.0439(11) Uani d . . . 1.0 . .
H H192 0.1912 0.1521 0.6498 0.053 Uiso calc U . R 1.0 . .
C C193 0.1944(2) 0.17277(15) 0.70972(16) 0.0421(11) Uani d . . . 1.0 . .
H H193 0.1993 0.2045 0.7047 0.051 Uiso calc U . R 1.0 . .
C C194 0.1804(3) 0.05340(15) 0.80621(18) 0.0533(13) Uani d . . . 1.0 . .
H H19A 0.1416 0.0402 0.7877 0.08 Uiso calc U . R 1.0 . .
H H19B 0.1791 0.0501 0.8355 0.08 Uiso calc U . R 1.0 . .
H H19C 0.2178 0.0373 0.802 0.08 Uiso calc U . R 1.0 . .
C C195 0.1771(4) 0.0777(3) 0.6128(2) 0.091(2) Uani d . . . 1.0 . .
H H19D 0.1382 0.0959 0.6022 0.136 Uiso calc U . R 1.0 . .
H H19E 0.1762 0.0512 0.5944 0.136 Uiso calc U . R 1.0 . .
H H19F 0.2144 0.0967 0.6132 0.136 Uiso calc U . R 1.0 . .
C C196 0.1487(2) 0.26949(13) 0.76364(15) 0.0377(10) Uani d . . . 1.0 . .
C C197 0.1342(2) 0.29850(14) 0.79488(15) 0.0385(10) Uani d . . . 1.0 . .
C C198 0.1587(3) 0.32777(17) 0.86132(16) 0.0511(13) Uani d . . . 1.0 . .
C C199 0.1014(2) 0.35318(17) 0.85338(17) 0.0521(13) Uani d . . . 1.0 . .
H H199 0.0925 0.372 0.8746 0.062 Uiso calc U . R 1.0 . .
C C200 0.0590(2) 0.35031(15) 0.81455(17) 0.0463(12) Uani d . . . 1.0 . .
C C201 0.0751(2) 0.32320(14) 0.78315(16) 0.0416(11) Uani d . . . 1.0 . .
C C202 0.0349(2) 0.32007(15) 0.74229(16) 0.0427(11) Uani d . . . 1.0 . .
H H202 -0.004 0.3367 0.7349 0.051 Uiso calc U . R 1.0 . .
C C203 0.0519(2) 0.29331(15) 0.71346(17) 0.0458(12) Uani d . . . 1.0 . .
H H203 0.0251 0.2919 0.6857 0.055 Uiso calc U . R 1.0 . .
C C204 0.1092(2) 0.26736(15) 0.72413(16) 0.0425(11) Uani d . . . 1.0 . .
H H204 0.12 0.2484 0.7036 0.051 Uiso calc U . R 1.0 . .
C C205 -0.0144(3) 0.40748(17) 0.82738(19) 0.0567(14) Uani d . . . 1.0 . .
H H20A 0.0004 0.3994 0.8575 0.068 Uiso calc U . R 1.0 . .
H H20B -0.0613 0.4114 0.8202 0.068 Uiso calc U . R 1.0 . .
C C206 0.0168(3) 0.4524(2) 0.8195(2) 0.0758(19) Uani d . . . 1.0 . .
H H206 0.0641 0.4488 0.8298 0.091 Uiso calc U . R 1.0 . .
C C207 -0.0036(4) 0.4899(3) 0.8442(4) 0.149(5) Uani d . . . 1.0 . .
H H20C -0.0467 0.4999 0.8297 0.223 Uiso calc U . R 1.0 . .
H H20D 0.0259 0.5158 0.847 0.223 Uiso calc U . R 1.0 . .
H H20E -0.0031 0.4783 0.8722 0.223 Uiso calc U . R 1.0 . .
C C208 0.0002(3) 0.4627(2) 0.7728(3) 0.108(3) Uani d . . . 1.0 . .
H H20F -0.0461 0.4667 0.7622 0.162 Uiso calc U . R 1.0 . .
H H20G 0.014 0.4371 0.758 0.162 Uiso calc U . R 1.0 . .
H H20H 0.0218 0.4909 0.768 0.162 Uiso calc U . R 1.0 . .
C C209 0.2016(3) 0.33065(19) 0.90458(19) 0.0617(15) Uani d . . . 1.0 . .
C C210 0.3039(3) 0.3161(2) 0.9490(2) 0.0805(19) Uani d . . . 1.0 . .
H H21A 0.3415 0.2975 0.9477 0.097 Uiso calc U . R 1.0 . .
H H21B 0.2813 0.2995 0.967 0.097 Uiso calc U . R 1.0 . .
C C211 0.3262(5) 0.3624(3) 0.9688(2) 0.097(2) Uani d . . . 1.0 . .
H H211 0.2945 0.3849 0.9686 0.116 Uiso calc U . R 1.0 . .
C C212 0.3808(6) 0.3729(4) 0.9847(3) 0.157(5) Uani d . . . 1.0 . .
H H21J 0.414 0.3514 0.9856 0.188 Uiso calc U . R 1.0 . .
H H21K 0.3907 0.4026 0.9964 0.188 Uiso calc U . R 1.0 . .
C C215 0.0640(6) 0.1037(3) 0.5138(2) 0.150(5) Uani d U . . 1.0 . .
H H21C 0.0356 0.1199 0.4902 0.226 Uiso calc U . R 1.0 . .
H H21D 0.1065 0.1176 0.5202 0.226 Uiso calc U . R 1.0 . .
H H21E 0.0471 0.1061 0.5385 0.226 Uiso calc U . R 1.0 . .
C C216 0.0686(7) 0.0503(3) 0.5017(3) 0.180(5) Uani d U . . 1.0 . .
H H21F 0.1054 0.0355 0.5216 0.215 Uiso calc U . R 1.0 . .
H H21G 0.0742 0.0475 0.473 0.215 Uiso calc U . R 1.0 . .
C C217 0.0009(6) 0.0252(3) 0.5043(3) 0.143(4) Uani d U . . 1.0 . .
H H21H -0.0051 0.0302 0.5326 0.172 Uiso calc U . R 1.0 . .
H H21I -0.035 0.04 0.4838 0.172 Uiso calc U . R 1.0 . .
N N1 0.59308(17) 0.26119(12) 0.92976(11) 0.0379(8) Uani d . . . 1.0 . .
H H1 0.6052 0.2324 0.9293 0.045 Uiso calc U . R 1.0 . .
N N2 0.71426(17) 0.23209(12) 0.94745(10) 0.0339(8) Uani d . . . 1.0 . .
N N3 0.73072(16) 0.14133(12) 0.94639(10) 0.0335(8) Uani d . . . 1.0 . .
H H3A 0.6954 0.1575 0.938 0.04 Uiso calc U . R 1.0 . .
N N4 0.61957(15) 0.11244(11) 0.89954(10) 0.0294(7) Uani d . . . 1.0 . .
N N5 0.55138(15) 0.17392(11) 0.84655(11) 0.0315(8) Uani d . . . 1.0 . .
H H5A 0.5931 0.1711 0.8543 0.038 Uiso calc U . R 1.0 . .
N N6 0.63984(15) 0.23345(11) 0.84003(9) 0.0263(7) Uani d . . . 1.0 . .
N N7 0.76467(14) 0.19979(10) 0.84604(9) 0.0239(7) Uani d . . . 1.0 . .
N N8 0.73249(14) 0.22778(10) 0.76389(10) 0.0243(7) Uani d . . . 1.0 . .
N N9 0.79423(15) 0.30559(10) 0.73269(10) 0.0282(7) Uani d . . . 1.0 . .
N N10 0.82962(17) 0.24901(11) 0.67385(11) 0.0336(8) Uani d . . . 1.0 . .
N N11 0.38922(16) 0.27949(11) 0.56958(10) 0.0311(8) Uani d . . . 1.0 . .
H H11A 0.377 0.3083 0.5695 0.037 Uiso calc U . R 1.0 . .
N N12 0.27136(16) 0.31088(11) 0.55396(10) 0.0303(7) Uani d . . . 1.0 . .
N N13 0.25993(15) 0.40227(11) 0.55620(10) 0.0289(7) Uani d . . . 1.0 . .
H H13I 0.2939 0.3854 0.5668 0.035 Uiso calc U . R 1.0 . .
N N14 0.37309(14) 0.43009(11) 0.60200(9) 0.0254(7) Uani d . . . 1.0 . .
N N15 0.44194(15) 0.36761(10) 0.65377(10) 0.0278(7) Uani d . . . 1.0 . .
H H15 0.4001 0.3698 0.6458 0.033 Uiso calc U . R 1.0 . .
N N16 0.35492(15) 0.30713(10) 0.66146(10) 0.0257(7) Uani d . . . 1.0 . .
N N17 0.22967(15) 0.33921(11) 0.65714(11) 0.0291(7) Uani d . . . 1.0 . .
N N18 0.26531(15) 0.31453(10) 0.74058(11) 0.0297(7) Uani d . . . 1.0 . .
N N19 0.20437(17) 0.23980(11) 0.77596(12) 0.0388(9) Uani d . . . 1.0 . .
N N20 0.17605(19) 0.30125(12) 0.83328(13) 0.0445(10) Uani d . . . 1.0 . .
O O1 0.50005(15) 0.22718(10) 0.92303(10) 0.0428(8) Uani d . . . 1.0 . .
O O2 0.50391(15) 0.30497(11) 0.92630(10) 0.0440(8) Uani d . . . 1.0 . .
O O3 0.86604(16) 0.32389(11) 0.96330(11) 0.0499(8) Uani d . . . 1.0 . .
O O4 0.83773(14) 0.14990(10) 0.97684(9) 0.0390(7) Uani d . . . 1.0 . .
O O5 0.57678(13) -0.02652(9) 0.88180(10) 0.0383(7) Uani d . . . 1.0 . .
O O6 0.46091(13) 0.13215(10) 0.84431(10) 0.0381(7) Uani d . . . 1.0 . .
O O7 0.59226(13) 0.36780(9) 0.80180(10) 0.0372(7) Uani d . . . 1.0 . .
O O8 0.79743(12) 0.27332(9) 0.86327(8) 0.0291(6) Uani d . . . 1.0 . .
O O9 0.83694(13) 0.14856(9) 0.77773(8) 0.0300(6) Uani d . . . 1.0 . .
O O10 0.84821(14) -0.00542(9) 0.82666(9) 0.0370(7) Uani d . . . 1.0 . .
O O11 0.61681(13) 0.14645(9) 0.67003(8) 0.0334(7) Uani d . . . 1.0 . .
O O12 0.68926(13) 0.31515(9) 0.69987(9) 0.0339(7) Uani d . . . 1.0 . .
O O13 0.81374(14) 0.44362(9) 0.70964(10) 0.0424(8) Uani d . . . 1.0 . .
O O14 0.82002(18) 0.48831(12) 0.84942(13) 0.0631(10) Uani d . . . 1.0 . .
O O15 1.00077(14) 0.17551(10) 0.70921(11) 0.0454(8) Uani d . . . 1.0 . .
O O16 0.8217(2) 0.19596(15) 0.57589(12) 0.0732(12) Uani d . . . 1.0 . .
O O17 0.7588(2) 0.24706(17) 0.59462(12) 0.0989(19) Uani d . . . 1.0 . .
O O18 0.48029(13) 0.31421(9) 0.57294(9) 0.0347(7) Uani d . . . 1.0 . .
O O19 0.47899(15) 0.23612(10) 0.57360(10) 0.0428(7) Uani d . . . 1.0 . .
O O20 0.11525(14) 0.22344(11) 0.53720(10) 0.0442(8) Uani d . . . 1.0 . .
O O21 0.15417(13) 0.39665(10) 0.52110(9) 0.0394(7) Uani d . . . 1.0 . .
O O22 0.42171(12) 0.56806(9) 0.61507(9) 0.0302(6) Uani d . . . 1.0 . .
O O23 0.53223(12) 0.41022(9) 0.65687(8) 0.0294(6) Uani d . . . 1.0 . .
O O24 0.40591(14) 0.17337(9) 0.70052(10) 0.0376(7) Uani d . . . 1.0 . .
O O25 0.19805(13) 0.26540(9) 0.64083(9) 0.0328(6) Uani d . . . 1.0 . .
O O26 0.16051(13) 0.39434(9) 0.72564(9) 0.0328(6) Uani d . . . 1.0 . .
O O27 0.15157(16) 0.54559(10) 0.67049(11) 0.0517(9) Uani d . . . 1.0 . .
O O28 0.38177(15) 0.40013(10) 0.82960(9) 0.0430(7) Uani d . . . 1.0 . .
O O29 0.30964(15) 0.23032(10) 0.80865(11) 0.0461(8) Uani d . . . 1.0 . .
O O30 0.18414(15) 0.10088(9) 0.79655(11) 0.0457(8) Uani d . . . 1.0 . .
O O31 0.18041(17) 0.06197(12) 0.65516(12) 0.0557(9) Uani d . . . 1.0 . .
O O32 0.00140(16) 0.37108(11) 0.80250(12) 0.0538(9) Uani d . . . 1.0 . .
O O33 0.1831(2) 0.34166(18) 0.93483(14) 0.0938(15) Uani d . . . 1.0 . .
O O34 0.26217(19) 0.32044(14) 0.90748(12) 0.0668(11) Uani d . . . 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C213 Cl3 . 1.710(9) ?
C213 Cl1 . 1.750(8) ?
C213 Cl2 . 1.774(10) ?
C213 H213 . 1.0 ?
C214 Cl6 . 1.71(2) ?
C214 Cl4 . 1.718(19) ?
C214 Cl5 . 1.860(19) ?
C214 H214 . 1.0 ?
C1 C2 . 1.388(7) ?
C1 C6 . 1.418(7) ?
C1 C13 . 1.500(7) ?
C2 C3 . 1.408(9) ?
C2 H2 . 0.95 ?
C3 C4 . 1.379(9) ?
C3 H3 . 0.95 ?
C4 C5 . 1.393(8) ?
C4 H4 . 0.95 ?
C5 C6 . 1.392(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.462(6) ?
C7 C8 . 1.391(6) ?
C7 C12 . 1.394(6) ?
C8 C9 . 1.388(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.372(7) ?
C9 H9 . 0.95 ?
C10 C11 . 1.394(8) ?
C10 H10 . 0.95 ?
C11 C12 . 1.386(7) ?
C11 H11 . 0.95 ?
C12 C13 . 1.534(7) ?
C13 C14 . 1.515(6) ?
C13 H13 . 1.0 ?
C14 O1 . 1.461(5) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 O2 . 1.210(5) ?
C15 N1 . 1.349(6) ?
C15 O1 . 1.368(5) ?
C16 C24 . 1.374(6) ?
C16 N1 . 1.416(5) ?
C16 C17 . 1.431(6) ?
C17 N2 . 1.365(5) ?
C17 C21 . 1.423(6) ?
C18 N2 . 1.331(6) ?
C18 C19 . 1.402(6) ?
C18 C29 . 1.511(6) ?
C19 C20 . 1.361(6) ?
C19 H19 . 0.95 ?
C20 O3 . 1.362(5) ?
C20 C21 . 1.423(7) ?
C21 C22 . 1.407(7) ?
C22 C23 . 1.376(7) ?
C22 H22 . 0.95 ?
C23 C24 . 1.422(7) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 O3 . 1.451(6) ?
C25 C26 . 1.513(8) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 C28 . 1.535(8) ?
C26 C27 . 1.538(9) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 O4 . 1.228(5) ?
C29 N3 . 1.355(5) ?
C30 C38 . 1.373(6) ?
C30 N3 . 1.394(5) ?
C30 C31 . 1.434(6) ?
C31 N4 . 1.362(5) ?
C31 C35 . 1.415(6) ?
C32 N4 . 1.329(5) ?
C32 C33 . 1.406(6) ?
C32 C43 . 1.509(6) ?
C33 C34 . 1.375(6) ?
C33 H33 . 0.95 ?
C34 O5 . 1.348(5) ?
C34 C35 . 1.433(6) ?
C35 C36 . 1.418(6) ?
C36 C37 . 1.368(6) ?
C36 H36 . 0.95 ?
C37 C38 . 1.411(6) ?
C37 H37 . 0.95 ?
C38 H38 . 0.95 ?
C39 O5 . 1.449(5) ?
C39 C40 . 1.510(6) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 C41 . 1.523(6) ?
C40 C42 . 1.532(7) ?
C40 H40 . 1.0 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?
C43 O6 . 1.224(5) ?
C43 N5 . 1.355(5) ?
C44 C52 . 1.387(6) ?
C44 N5 . 1.404(5) ?
C44 C45 . 1.433(5) ?
C45 N6 . 1.370(5) ?
C45 C49 . 1.407(5) ?
C46 N6 . 1.316(5) ?
C46 C47 . 1.414(5) ?
C46 C57 . 1.526(5) ?
C47 C48 . 1.377(6) ?
C47 H47 . 0.95 ?
C48 O7 . 1.355(5) ?
C48 C49 . 1.423(6) ?
C49 C50 . 1.424(6) ?
C50 C51 . 1.369(6) ?
C50 H50 . 0.95 ?
C51 C52 . 1.410(6) ?
C51 H51 . 0.95 ?
C52 H52 . 0.95 ?
C53 O7 . 1.440(5) ?
C53 C54 . 1.529(6) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C55 . 1.507(6) ?
C54 C56 . 1.529(6) ?
C54 H54 . 1.0 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 O8 . 1.231(4) ?
C57 N7 . 1.378(5) ?
C58 N7 . 1.496(5) ?
C58 C59 . 1.514(5) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 C64 . 1.382(5) ?
C59 C60 . 1.412(5) ?
C60 C61 . 1.381(5) ?
C60 O9 . 1.383(4) ?
C61 C62 . 1.402(5) ?
C61 H61 . 0.95 ?
C62 O10 . 1.364(5) ?
C62 C63 . 1.389(6) ?
C63 C64 . 1.394(6) ?
C63 H63 . 0.95 ?
C64 H64 . 0.95 ?
C65 O9 . 1.429(5) ?
C65 H65A . 0.98 ?
C65 H65B . 0.98 ?
C65 H65C . 0.98 ?
C66 O10 . 1.432(5) ?
C66 H66A . 0.98 ?
C66 H66B . 0.98 ?
C66 H66C . 0.98 ?
C67 C75 . 1.373(5) ?
C67 C68 . 1.410(5) ?
C67 N7 . 1.441(5) ?
C68 N8 . 1.373(5) ?
C68 C72 . 1.415(5) ?
C69 N8 . 1.320(5) ?
C69 C70 . 1.414(5) ?
C69 C80 . 1.508(5) ?
C70 C71 . 1.369(5) ?
C70 H70 . 0.95 ?
C71 O11 . 1.353(4) ?
C71 C72 . 1.435(5) ?
C72 C73 . 1.416(5) ?
C73 C74 . 1.367(5) ?
C73 H73 . 0.95 ?
C74 C75 . 1.407(5) ?
C74 H74 . 0.95 ?
C75 H75 . 0.95 ?
C76 O11 . 1.447(5) ?
C76 C77 . 1.518(6) ?
C76 H76A . 0.99 ?
C76 H76B . 0.99 ?
C77 C78 . 1.514(7) ?
C77 C79 . 1.517(7) ?
C77 H77 . 1.0 ?
C78 H78A . 0.98 ?
C78 H78B . 0.98 ?
C78 H78C . 0.98 ?
C79 H79A . 0.98 ?
C79 H79B . 0.98 ?
C79 H79C . 0.98 ?
C80 O12 . 1.223(5) ?
C80 N9 . 1.365(5) ?
C81 N9 . 1.471(5) ?
C81 C82 . 1.513(6) ?
C81 H81A . 0.99 ?
C81 H81B . 0.99 ?
C82 C87 . 1.376(6) ?
C82 C83 . 1.411(6) ?
C83 O13 . 1.368(6) ?
C83 C84 . 1.385(7) ?
C84 C85 . 1.378(7) ?
C84 H84 . 0.95 ?
C85 O14 . 1.381(6) ?
C85 C86 . 1.389(7) ?
C86 C87 . 1.403(6) ?
C86 H86 . 0.95 ?
C87 H87 . 0.95 ?
C88 O13 . 1.429(5) ?
C88 H88A . 0.98 ?
C88 H88B . 0.98 ?
C88 H88C . 0.98 ?
C89 O14 . 1.425(8) ?
C89 H89A . 0.98 ?
C89 H89B . 0.98 ?
C89 H89C . 0.98 ?
C90 C98 . 1.377(6) ?
C90 C91 . 1.428(6) ?
C90 N9 . 1.445(5) ?
C91 N10 . 1.366(5) ?
C91 C95 . 1.425(6) ?
C92 N10 . 1.337(5) ?
C92 C93 . 1.408(6) ?
C92 C103 . 1.502(7) ?
C93 C94 . 1.373(6) ?
C93 H93 . 0.95 ?
C94 O15 . 1.352(5) ?
C94 C95 . 1.421(6) ?
C95 C96 . 1.412(6) ?
C96 C97 . 1.368(6) ?
C96 H96 . 0.95 ?
C97 C98 . 1.406(6) ?
C97 H97 . 0.95 ?
C98 H98 . 0.95 ?
C99 O15 . 1.444(5) ?
C99 C100 . 1.513(7) ?
C99 H99A . 0.99 ?
C99 H99B . 0.99 ?
C100 C102 . 1.510(9) ?
C100 C101 . 1.543(9) ?
C100 H100 . 1.0 ?
C101 H10A . 0.98 ?
C101 H10B . 0.98 ?
C101 H10C . 0.98 ?
C102 H10D . 0.98 ?
C102 H10E . 0.98 ?
C102 H10F . 0.98 ?
C103 O16 . 1.209(6) ?
C103 O17 . 1.302(6) ?
C104 C105 . 1.370(11) ?
C104 O17 . 1.491(7) ?
C104 H10G . 0.99 ?
C104 H10H . 0.99 ?
C105 C106 . 1.280(12) ?
C105 H105 . 0.95 ?
C106 H10I . 0.95 ?
C106 H10J . 0.95 ?
C107 C108 . 1.391(6) ?
C107 C112 . 1.405(6) ?
C107 C119 . 1.510(6) ?
C108 C109 . 1.399(6) ?
C108 H108 . 0.95 ?
C109 C110 . 1.385(6) ?
C109 H109 . 0.95 ?
C110 C111 . 1.386(6) ?
C110 H110 . 0.95 ?
C111 C112 . 1.392(6) ?
C111 H111 . 0.95 ?
C112 C113 . 1.472(6) ?
C113 C114 . 1.396(6) ?
C113 C118 . 1.411(6) ?
C114 C115 . 1.380(6) ?
C114 H114 . 0.95 ?
C115 C116 . 1.377(6) ?
C115 H115 . 0.95 ?
C116 C117 . 1.385(6) ?
C116 H116 . 0.95 ?
C117 C118 . 1.392(6) ?
C117 H117 . 0.95 ?
C118 C119 . 1.518(6) ?
C119 C120 . 1.518(6) ?
C119 H119 . 1.0 ?
C120 O18 . 1.447(5) ?
C120 H12A . 0.99 ?
C120 H12B . 0.99 ?
C121 O19 . 1.213(5) ?
C121 N11 . 1.353(5) ?
C121 O18 . 1.360(5) ?
C122 C130 . 1.375(6) ?
C122 N11 . 1.407(5) ?
C122 C123 . 1.434(6) ?
C123 N12 . 1.359(5) ?
C123 C127 . 1.422(6) ?
C124 N12 . 1.325(5) ?
C124 C125 . 1.405(6) ?
C124 C135 . 1.497(6) ?
C125 C126 . 1.366(6) ?
C125 H125 . 0.95 ?
C126 O20 . 1.358(5) ?
C126 C127 . 1.417(6) ?
C127 C128 . 1.418(6) ?
C128 C129 . 1.364(7) ?
C128 H128 . 0.95 ?
C129 C130 . 1.423(6) ?
C129 H129 . 0.95 ?
C130 H130 . 0.95 ?
C131 O20 . 1.444(6) ?
C131 C132 . 1.511(7) ?
C131 H13A . 0.99 ?
C131 H13B . 0.99 ?
C132 C134 . 1.518(7) ?
C132 C133 . 1.532(7) ?
C132 H132 . 1.0 ?
C133 H13C . 0.98 ?
C133 H13D . 0.98 ?
C133 H13E . 0.98 ?
C134 H13F . 0.98 ?
C134 H13G . 0.98 ?
C134 H13H . 0.98 ?
C135 O21 . 1.231(5) ?
C135 N13 . 1.366(5) ?
C136 C144 . 1.382(5) ?
C136 N13 . 1.395(5) ?
C136 C137 . 1.434(5) ?
C137 N14 . 1.358(5) ?
C137 C141 . 1.419(5) ?
C138 N14 . 1.331(5) ?
C138 C139 . 1.411(5) ?
C138 C149 . 1.499(5) ?
C139 C140 . 1.379(5) ?
C139 H139 . 0.95 ?
C140 O22 . 1.348(4) ?
C140 C141 . 1.430(5) ?
C141 C142 . 1.416(5) ?
C142 C143 . 1.371(6) ?
C142 H142 . 0.95 ?
C143 C144 . 1.404(6) ?
C143 H143 . 0.95 ?
C144 H144 . 0.95 ?
C145 O22 . 1.451(5) ?
C145 C146 . 1.525(6) ?
C145 H14C . 0.99 ?
C145 H14D . 0.99 ?
C146 C147 . 1.530(7) ?
C146 C148 . 1.535(6) ?
C146 H146 . 1.0 ?
C147 H14E . 0.98 ?
C147 H14F . 0.98 ?
C147 H14G . 0.98 ?
C148 H14H . 0.98 ?
C148 H14I . 0.98 ?
C148 H14J . 0.98 ?
C149 O23 . 1.230(4) ?
C149 N15 . 1.358(5) ?
C150 C158 . 1.373(5) ?
C150 N15 . 1.402(5) ?
C150 C151 . 1.438(5) ?
C151 N16 . 1.369(5) ?
C151 C155 . 1.414(5) ?
C152 N16 . 1.319(5) ?
C152 C153 . 1.418(5) ?
C152 C163 . 1.526(5) ?
C153 C154 . 1.372(6) ?
C153 H153 . 0.95 ?
C154 O24 . 1.355(5) ?
C154 C155 . 1.429(6) ?
C155 C156 . 1.413(6) ?
C156 C157 . 1.377(6) ?
C156 H156 . 0.95 ?
C157 C158 . 1.411(6) ?
C157 H157 . 0.95 ?
C158 H158 . 0.95 ?
C159 O24 . 1.437(5) ?
C159 C160 . 1.517(6) ?
C159 H15A . 0.99 ?
C159 H15B . 0.99 ?
C160 C161 . 1.527(6) ?
C160 C162 . 1.532(7) ?
C160 H160 . 1.0 ?
C161 H16A . 0.98 ?
C161 H16B . 0.98 ?
C161 H16C . 0.98 ?
C162 H16D . 0.98 ?
C162 H16E . 0.98 ?
C162 H16F . 0.98 ?
C163 O25 . 1.225(5) ?
C163 N17 . 1.378(5) ?
C164 N17 . 1.503(5) ?
C164 C165 . 1.515(6) ?
C164 H16G . 0.99 ?
C164 H16H . 0.99 ?
C165 C170 . 1.391(6) ?
C165 C166 . 1.413(6) ?
C166 O26 . 1.373(5) ?
C166 C167 . 1.387(6) ?
C167 C168 . 1.404(6) ?
C167 H167 . 0.95 ?
C168 C169 . 1.377(7) ?
C168 O27 . 1.383(5) ?
C169 C170 . 1.383(6) ?
C169 H169 . 0.95 ?
C170 H170 . 0.95 ?
C171 O26 . 1.425(5) ?
C171 H17A . 0.98 ?
C171 H17B . 0.98 ?
C171 H17C . 0.98 ?
C172 O27 . 1.430(5) ?
C172 H17D . 0.98 ?
C172 H17E . 0.98 ?
C172 H17F . 0.98 ?
C173 C181 . 1.379(5) ?
C173 N17 . 1.426(5) ?
C173 C174 . 1.435(6) ?
C174 N18 . 1.374(5) ?
C174 C178 . 1.414(6) ?
C175 N18 . 1.305(5) ?
C175 C176 . 1.412(6) ?
C175 C186 . 1.514(6) ?
C176 C177 . 1.381(6) ?
C176 H176 . 0.95 ?
C177 O28 . 1.350(5) ?
C177 C178 . 1.421(6) ?
C178 C179 . 1.416(5) ?
C179 C180 . 1.363(6) ?
C179 H179 . 0.95 ?
C180 C181 . 1.409(6) ?
C180 H180 . 0.95 ?
C181 H181 . 0.95 ?
C182 O28 . 1.447(5) ?
C182 C183 . 1.513(7) ?
C182 H18A . 0.99 ?
C182 H18B . 0.99 ?
C183 C184 . 1.521(8) ?
C183 C185 . 1.532(7) ?
C183 H183 . 1.0 ?
C184 H18C . 0.98 ?
C184 H18D . 0.98 ?
C184 H18E . 0.98 ?
C185 H18F . 0.98 ?
C185 H18G . 0.98 ?
C185 H18H . 0.98 ?
C186 O29 . 1.230(5) ?
C186 N19 . 1.359(6) ?
C187 N19 . 1.475(5) ?
C187 C188 . 1.509(6) ?
C187 H18I . 0.99 ?
C187 H18J . 0.99 ?
C188 C193 . 1.382(6) ?
C188 C189 . 1.406(6) ?
C189 O30 . 1.378(6) ?
C189 C190 . 1.380(7) ?
C190 C191 . 1.398(7) ?
C190 H190 . 0.95 ?
C191 O31 . 1.367(6) ?
C191 C192 . 1.389(7) ?
C192 C193 . 1.396(7) ?
C192 H192 . 0.95 ?
C193 H193 . 0.95 ?
C194 O30 . 1.427(5) ?
C194 H19A . 0.98 ?
C194 H19B . 0.98 ?
C194 H19C . 0.98 ?
C195 O31 . 1.458(8) ?
C195 H19D . 0.98 ?
C195 H19E . 0.98 ?
C195 H19F . 0.98 ?
C196 C204 . 1.362(7) ?
C196 C197 . 1.432(6) ?
C196 N19 . 1.456(5) ?
C197 N20 . 1.355(6) ?
C197 C201 . 1.436(6) ?
C198 N20 . 1.335(6) ?
C198 C199 . 1.413(7) ?
C198 C209 . 1.489(8) ?
C199 C200 . 1.372(7) ?
C199 H199 . 0.95 ?
C200 O32 . 1.353(6) ?
C200 C201 . 1.419(7) ?
C201 C202 . 1.404(7) ?
C202 C203 . 1.355(7) ?
C202 H202 . 0.95 ?
C203 C204 . 1.420(6) ?
C203 H203 . 0.95 ?
C204 H204 . 0.95 ?
C205 O32 . 1.438(6) ?
C205 C206 . 1.528(8) ?
C205 H20A . 0.99 ?
C205 H20B . 0.99 ?
C206 C207 . 1.500(10) ?
C206 C208 . 1.517(10) ?
C206 H206 . 1.0 ?
C207 H20C . 0.98 ?
C207 H20D . 0.98 ?
C207 H20E . 0.98 ?
C208 H20F . 0.98 ?
C208 H20G . 0.98 ?
C208 H20H . 0.98 ?
C209 O33 . 1.215(7) ?
C209 O34 . 1.329(7) ?
C210 O34 . 1.438(7) ?
C210 C211 . 1.523(10) ?
C210 H21A . 0.99 ?
C210 H21B . 0.99 ?
C211 C212 . 1.204(11) ?
C211 H211 . 0.95 ?
C212 H21J . 0.95 ?
C212 H21K . 0.95 ?
C215 C216 . 1.618(13) ?
C215 H21C . 0.98 ?
C215 H21D . 0.98 ?
C215 H21E . 0.98 ?
C216 C217 . 1.666(16) ?
C216 H21F . 0.99 ?
C216 H21G . 0.99 ?
C217 C217 3_556 1.493(17) ?
C217 H21H . 0.99 ?
C217 H21I . 0.99 ?
N1 H1 . 0.88 ?
N3 H3A . 0.88 ?
N5 H5A . 0.88 ?
N11 H11A . 0.88 ?
N13 H13I . 0.88 ?
N15 H15 . 0.88 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl3 C213 Cl1 . . 112.0(5) ?
Cl3 C213 Cl2 . . 110.0(5) ?
Cl1 C213 Cl2 . . 108.9(5) ?
Cl3 C213 H213 . . 108.6 ?
Cl1 C213 H213 . . 108.6 ?
Cl2 C213 H213 . . 108.6 ?
Cl6 C214 Cl4 . . 117.0(15) ?
Cl6 C214 Cl5 . . 107.6(12) ?
Cl4 C214 Cl5 . . 103.4(12) ?
Cl6 C214 H214 . . 109.5 ?
Cl4 C214 H214 . . 109.5 ?
Cl5 C214 H214 . . 109.5 ?
C2 C1 C6 . . 119.7(5) ?
C2 C1 C13 . . 130.0(5) ?
C6 C1 C13 . . 110.3(4) ?
C1 C2 C3 . . 118.4(5) ?
C1 C2 H2 . . 120.8 ?
C3 C2 H2 . . 120.8 ?
C4 C3 C2 . . 122.0(6) ?
C4 C3 H3 . . 119.0 ?
C2 C3 H3 . . 119.0 ?
C3 C4 C5 . . 119.9(6) ?
C3 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C6 C5 C4 . . 119.1(5) ?
C6 C5 H5 . . 120.5 ?
C4 C5 H5 . . 120.5 ?
C5 C6 C1 . . 120.9(5) ?
C5 C6 C7 . . 130.5(4) ?
C1 C6 C7 . . 108.6(4) ?
C8 C7 C12 . . 120.5(4) ?
C8 C7 C6 . . 130.9(4) ?
C12 C7 C6 . . 108.7(4) ?
C9 C8 C7 . . 119.0(5) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C10 C9 C8 . . 120.6(5) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 120.8(5) ?
C9 C10 H10 . . 119.6 ?
C11 C10 H10 . . 119.6 ?
C12 C11 C10 . . 119.1(5) ?
C12 C11 H11 . . 120.4 ?
C10 C11 H11 . . 120.4 ?
C11 C12 C7 . . 120.0(4) ?
C11 C12 C13 . . 129.8(4) ?
C7 C12 C13 . . 110.2(4) ?
C1 C13 C14 . . 116.2(4) ?
C1 C13 C12 . . 102.2(4) ?
C14 C13 C12 . . 109.1(4) ?
C1 C13 H13 . . 109.7 ?
C14 C13 H13 . . 109.7 ?
C12 C13 H13 . . 109.7 ?
O1 C14 C13 . . 109.0(4) ?
O1 C14 H14A . . 109.9 ?
C13 C14 H14A . . 109.9 ?
O1 C14 H14B . . 109.9 ?
C13 C14 H14B . . 109.9 ?
H14A C14 H14B . . 108.3 ?
O2 C15 N1 . . 127.8(4) ?
O2 C15 O1 . . 123.3(4) ?
N1 C15 O1 . . 109.0(4) ?
C24 C16 N1 . . 123.9(4) ?
C24 C16 C17 . . 120.5(4) ?
N1 C16 C17 . . 115.6(4) ?
N2 C17 C21 . . 122.8(4) ?
N2 C17 C16 . . 117.9(4) ?
C21 C17 C16 . . 119.3(4) ?
N2 C18 C19 . . 124.9(4) ?
N2 C18 C29 . . 116.9(4) ?
C19 C18 C29 . . 118.2(4) ?
C20 C19 C18 . . 118.5(4) ?
C20 C19 H19 . . 120.7 ?
C18 C19 H19 . . 120.7 ?
C19 C20 O3 . . 125.6(4) ?
C19 C20 C21 . . 119.8(4) ?
O3 C20 C21 . . 114.7(4) ?
C22 C21 C17 . . 119.5(4) ?
C22 C21 C20 . . 123.3(4) ?
C17 C21 C20 . . 117.2(4) ?
C23 C22 C21 . . 119.7(4) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 C24 . . 122.0(5) ?
C22 C23 H23 . . 119.0 ?
C24 C23 H23 . . 119.0 ?
C16 C24 C23 . . 119.0(5) ?
C16 C24 H24 . . 120.5 ?
C23 C24 H24 . . 120.5 ?
O3 C25 C26 . . 113.3(4) ?
O3 C25 H25A . . 108.9 ?
C26 C25 H25A . . 108.9 ?
O3 C25 H25B . . 108.9 ?
C26 C25 H25B . . 108.9 ?
H25A C25 H25B . . 107.7 ?
C25 C26 C28 . . 109.7(5) ?
C25 C26 C27 . . 111.0(5) ?
C28 C26 C27 . . 110.1(6) ?
C25 C26 H26 . . 108.6 ?
C28 C26 H26 . . 108.6 ?
C27 C26 H26 . . 108.6 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O4 C29 N3 . . 125.1(4) ?
O4 C29 C18 . . 121.2(4) ?
N3 C29 C18 . . 113.7(4) ?
C38 C30 N3 . . 125.0(4) ?
C38 C30 C31 . . 120.1(4) ?
N3 C30 C31 . . 114.9(4) ?
N4 C31 C35 . . 123.2(4) ?
N4 C31 C30 . . 117.1(3) ?
C35 C31 C30 . . 119.6(4) ?
N4 C32 C33 . . 124.3(4) ?
N4 C32 C43 . . 116.0(3) ?
C33 C32 C43 . . 119.6(4) ?
C34 C33 C32 . . 118.6(4) ?
C34 C33 H33 . . 120.7 ?
C32 C33 H33 . . 120.7 ?
O5 C34 C33 . . 126.0(4) ?
O5 C34 C35 . . 114.8(4) ?
C33 C34 C35 . . 119.3(4) ?
C31 C35 C36 . . 118.9(4) ?
C31 C35 C34 . . 117.0(4) ?
C36 C35 C34 . . 124.0(4) ?
C37 C36 C35 . . 119.9(4) ?
C37 C36 H36 . . 120.0 ?
C35 C36 H36 . . 120.0 ?
C36 C37 C38 . . 122.0(4) ?
C36 C37 H37 . . 119.0 ?
C38 C37 H37 . . 119.0 ?
C30 C38 C37 . . 119.4(4) ?
C30 C38 H38 . . 120.3 ?
C37 C38 H38 . . 120.3 ?
O5 C39 C40 . . 109.2(3) ?
O5 C39 H39A . . 109.8 ?
C40 C39 H39A . . 109.8 ?
O5 C39 H39B . . 109.8 ?
C40 C39 H39B . . 109.8 ?
H39A C39 H39B . . 108.3 ?
C39 C40 C41 . . 111.8(4) ?
C39 C40 C42 . . 111.9(4) ?
C41 C40 C42 . . 109.9(4) ?
C39 C40 H40 . . 107.7 ?
C41 C40 H40 . . 107.7 ?
C42 C40 H40 . . 107.7 ?
C40 C41 H41A . . 109.5 ?
C40 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C40 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C40 C42 H42A . . 109.5 ?
C40 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C40 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
O6 C43 N5 . . 125.9(4) ?
O6 C43 C32 . . 122.0(4) ?
N5 C43 C32 . . 112.0(3) ?
C52 C44 N5 . . 125.1(4) ?
C52 C44 C45 . . 120.6(4) ?
N5 C44 C45 . . 114.3(3) ?
N6 C45 C49 . . 124.0(3) ?
N6 C45 C44 . . 117.3(3) ?
C49 C45 C44 . . 118.7(3) ?
N6 C46 C47 . . 124.2(4) ?
N6 C46 C57 . . 118.1(3) ?
C47 C46 C57 . . 117.7(3) ?
C48 C47 C46 . . 118.2(4) ?
C48 C47 H47 . . 120.9 ?
C46 C47 H47 . . 120.9 ?
O7 C48 C47 . . 126.0(4) ?
O7 C48 C49 . . 114.2(3) ?
C47 C48 C49 . . 119.9(4) ?
C45 C49 C48 . . 116.4(3) ?
C45 C49 C50 . . 119.9(4) ?
C48 C49 C50 . . 123.7(4) ?
C51 C50 C49 . . 119.6(4) ?
C51 C50 H50 . . 120.2 ?
C49 C50 H50 . . 120.2 ?
C50 C51 C52 . . 121.9(4) ?
C50 C51 H51 . . 119.1 ?
C52 C51 H51 . . 119.1 ?
C44 C52 C51 . . 119.1(4) ?
C44 C52 H52 . . 120.5 ?
C51 C52 H52 . . 120.5 ?
O7 C53 C54 . . 106.9(3) ?
O7 C53 H53A . . 110.3 ?
C54 C53 H53A . . 110.3 ?
O7 C53 H53B . . 110.3 ?
C54 C53 H53B . . 110.3 ?
H53A C53 H53B . . 108.6 ?
C55 C54 C53 . . 111.0(4) ?
C55 C54 C56 . . 111.5(4) ?
C53 C54 C56 . . 109.4(3) ?
C55 C54 H54 . . 108.3 ?
C53 C54 H54 . . 108.3 ?
C56 C54 H54 . . 108.3 ?
C54 C55 H55A . . 109.5 ?
C54 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C54 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C54 C56 H56A . . 109.5 ?
C54 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C54 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
O8 C57 N7 . . 121.9(3) ?
O8 C57 C46 . . 119.9(3) ?
N7 C57 C46 . . 118.1(3) ?
N7 C58 C59 . . 112.4(3) ?
N7 C58 H58A . . 109.1 ?
C59 C58 H58A . . 109.1 ?
N7 C58 H58B . . 109.1 ?
C59 C58 H58B . . 109.1 ?
H58A C58 H58B . . 107.9 ?
C64 C59 C60 . . 117.2(4) ?
C64 C59 C58 . . 121.7(4) ?
C60 C59 C58 . . 121.1(3) ?
C61 C60 O9 . . 122.9(3) ?
C61 C60 C59 . . 121.3(3) ?
O9 C60 C59 . . 115.8(3) ?
C60 C61 C62 . . 119.9(4) ?
C60 C61 H61 . . 120.1 ?
C62 C61 H61 . . 120.1 ?
O10 C62 C63 . . 125.5(4) ?
O10 C62 C61 . . 114.4(4) ?
C63 C62 C61 . . 120.1(4) ?
C62 C63 C64 . . 118.7(4) ?
C62 C63 H63 . . 120.7 ?
C64 C63 H63 . . 120.7 ?
C59 C64 C63 . . 122.9(4) ?
C59 C64 H64 . . 118.6 ?
C63 C64 H64 . . 118.6 ?
O9 C65 H65A . . 109.5 ?
O9 C65 H65B . . 109.5 ?
H65A C65 H65B . . 109.5 ?
O9 C65 H65C . . 109.5 ?
H65A C65 H65C . . 109.5 ?
H65B C65 H65C . . 109.5 ?
O10 C66 H66A . . 109.5 ?
O10 C66 H66B . . 109.5 ?
H66A C66 H66B . . 109.5 ?
O10 C66 H66C . . 109.5 ?
H66A C66 H66C . . 109.5 ?
H66B C66 H66C . . 109.5 ?
C75 C67 C68 . . 120.8(3) ?
C75 C67 N7 . . 120.5(3) ?
C68 C67 N7 . . 118.6(3) ?
N8 C68 C67 . . 117.8(3) ?
N8 C68 C72 . . 123.3(3) ?
C67 C68 C72 . . 118.8(3) ?
N8 C69 C70 . . 125.2(3) ?
N8 C69 C80 . . 114.8(3) ?
C70 C69 C80 . . 119.0(3) ?
C71 C70 C69 . . 118.3(3) ?
C71 C70 H70 . . 120.8 ?
C69 C70 H70 . . 120.8 ?
O11 C71 C70 . . 125.8(3) ?
O11 C71 C72 . . 114.9(3) ?
C70 C71 C72 . . 119.3(3) ?
C68 C72 C73 . . 119.6(3) ?
C68 C72 C71 . . 117.1(3) ?
C73 C72 C71 . . 123.3(3) ?
C74 C73 C72 . . 119.9(4) ?
C74 C73 H73 . . 120.1 ?
C72 C73 H73 . . 120.1 ?
C73 C74 C75 . . 121.0(4) ?
C73 C74 H74 . . 119.5 ?
C75 C74 H74 . . 119.5 ?
C67 C75 C74 . . 119.8(3) ?
C67 C75 H75 . . 120.1 ?
C74 C75 H75 . . 120.1 ?
O11 C76 C77 . . 107.1(3) ?
O11 C76 H76A . . 110.3 ?
C77 C76 H76A . . 110.3 ?
O11 C76 H76B . . 110.3 ?
C77 C76 H76B . . 110.3 ?
H76A C76 H76B . . 108.5 ?
C78 C77 C79 . . 111.8(4) ?
C78 C77 C76 . . 111.2(4) ?
C79 C77 C76 . . 111.4(4) ?
C78 C77 H77 . . 107.4 ?
C79 C77 H77 . . 107.4 ?
C76 C77 H77 . . 107.4 ?
C77 C78 H78A . . 109.5 ?
C77 C78 H78B . . 109.5 ?
H78A C78 H78B . . 109.5 ?
C77 C78 H78C . . 109.5 ?
H78A C78 H78C . . 109.5 ?
H78B C78 H78C . . 109.5 ?
C77 C79 H79A . . 109.5 ?
C77 C79 H79B . . 109.5 ?
H79A C79 H79B . . 109.5 ?
C77 C79 H79C . . 109.5 ?
H79A C79 H79C . . 109.5 ?
H79B C79 H79C . . 109.5 ?
O12 C80 N9 . . 122.7(3) ?
O12 C80 C69 . . 117.7(4) ?
N9 C80 C69 . . 119.4(3) ?
N9 C81 C82 . . 114.9(3) ?
N9 C81 H81A . . 108.5 ?
C82 C81 H81A . . 108.5 ?
N9 C81 H81B . . 108.5 ?
C82 C81 H81B . . 108.5 ?
H81A C81 H81B . . 107.5 ?
C87 C82 C83 . . 118.0(4) ?
C87 C82 C81 . . 124.8(4) ?
C83 C82 C81 . . 117.1(4) ?
O13 C83 C84 . . 124.8(4) ?
O13 C83 C82 . . 114.7(4) ?
C84 C83 C82 . . 120.5(5) ?
C85 C84 C83 . . 119.8(4) ?
C85 C84 H84 . . 120.1 ?
C83 C84 H84 . . 120.1 ?
C84 C85 O14 . . 114.9(4) ?
C84 C85 C86 . . 121.7(4) ?
O14 C85 C86 . . 123.4(5) ?
C85 C86 C87 . . 117.4(5) ?
C85 C86 H86 . . 121.3 ?
C87 C86 H86 . . 121.3 ?
C82 C87 C86 . . 122.6(4) ?
C82 C87 H87 . . 118.7 ?
C86 C87 H87 . . 118.7 ?
O13 C88 H88A . . 109.5 ?
O13 C88 H88B . . 109.5 ?
H88A C88 H88B . . 109.5 ?
O13 C88 H88C . . 109.5 ?
H88A C88 H88C . . 109.5 ?
H88B C88 H88C . . 109.5 ?
O14 C89 H89A . . 109.5 ?
O14 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
O14 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
C98 C90 C91 . . 120.2(4) ?
C98 C90 N9 . . 119.9(4) ?
C91 C90 N9 . . 119.8(3) ?
N10 C91 C95 . . 123.3(4) ?
N10 C91 C90 . . 118.8(4) ?
C95 C91 C90 . . 117.9(4) ?
N10 C92 C93 . . 125.6(4) ?
N10 C92 C103 . . 118.6(4) ?
C93 C92 C103 . . 115.8(4) ?
C94 C93 C92 . . 118.2(4) ?
C94 C93 H93 . . 120.9 ?
C92 C93 H93 . . 120.9 ?
O15 C94 C93 . . 125.8(4) ?
O15 C94 C95 . . 115.0(4) ?
C93 C94 C95 . . 119.2(4) ?
C96 C95 C94 . . 122.0(4) ?
C96 C95 C91 . . 120.2(4) ?
C94 C95 C91 . . 117.7(4) ?
C97 C96 C95 . . 120.4(4) ?
C97 C96 H96 . . 119.8 ?
C95 C96 H96 . . 119.8 ?
C96 C97 C98 . . 120.2(4) ?
C96 C97 H97 . . 119.9 ?
C98 C97 H97 . . 119.9 ?
C90 C98 C97 . . 121.0(4) ?
C90 C98 H98 . . 119.5 ?
C97 C98 H98 . . 119.5 ?
O15 C99 C100 . . 110.5(4) ?
O15 C99 H99A . . 109.5 ?
C100 C99 H99A . . 109.5 ?
O15 C99 H99B . . 109.5 ?
C100 C99 H99B . . 109.5 ?
H99A C99 H99B . . 108.1 ?
C102 C100 C99 . . 109.2(6) ?
C102 C100 C101 . . 112.8(6) ?
C99 C100 C101 . . 109.5(5) ?
C102 C100 H100 . . 108.4 ?
C99 C100 H100 . . 108.4 ?
C101 C100 H100 . . 108.4 ?
C100 C101 H10A . . 109.5 ?
C100 C101 H10B . . 109.5 ?
H10A C101 H10B . . 109.5 ?
C100 C101 H10C . . 109.5 ?
H10A C101 H10C . . 109.5 ?
H10B C101 H10C . . 109.5 ?
C100 C102 H10D . . 109.5 ?
C100 C102 H10E . . 109.5 ?
H10D C102 H10E . . 109.5 ?
C100 C102 H10F . . 109.5 ?
H10D C102 H10F . . 109.5 ?
H10E C102 H10F . . 109.5 ?
O16 C103 O17 . . 123.9(5) ?
O16 C103 C92 . . 122.4(5) ?
O17 C103 C92 . . 113.6(4) ?
C105 C104 O17 . . 100.5(6) ?
C105 C104 H10G . . 111.7 ?
O17 C104 H10G . . 111.7 ?
C105 C104 H10H . . 111.7 ?
O17 C104 H10H . . 111.7 ?
H10G C104 H10H . . 109.4 ?
C106 C105 C104 . . 122.1(10) ?
C106 C105 H105 . . 119.0 ?
C104 C105 H105 . . 119.0 ?
C105 C106 H10I . . 120.0 ?
C105 C106 H10J . . 120.0 ?
H10I C106 H10J . . 120.0 ?
C108 C107 C112 . . 120.3(4) ?
C108 C107 C119 . . 128.8(4) ?
C112 C107 C119 . . 111.0(3) ?
C107 C108 C109 . . 119.0(4) ?
C107 C108 H108 . . 120.5 ?
C109 C108 H108 . . 120.5 ?
C110 C109 C108 . . 120.5(4) ?
C110 C109 H109 . . 119.8 ?
C108 C109 H109 . . 119.8 ?
C109 C110 C111 . . 120.8(4) ?
C109 C110 H110 . . 119.6 ?
C111 C110 H110 . . 119.6 ?
C110 C111 C112 . . 119.3(4) ?
C110 C111 H111 . . 120.3 ?
C112 C111 H111 . . 120.4 ?
C111 C112 C107 . . 120.1(4) ?
C111 C112 C113 . . 131.8(4) ?
C107 C112 C113 . . 108.1(3) ?
C114 C113 C118 . . 120.6(4) ?
C114 C113 C112 . . 130.8(4) ?
C118 C113 C112 . . 108.5(3) ?
C115 C114 C113 . . 118.6(4) ?
C115 C114 H114 . . 120.7 ?
C113 C114 H114 . . 120.7 ?
C116 C115 C114 . . 121.0(4) ?
C116 C115 H115 . . 119.5 ?
C114 C115 H115 . . 119.5 ?
C115 C116 C117 . . 121.1(4) ?
C115 C116 H116 . . 119.4 ?
C117 C116 H116 . . 119.4 ?
C116 C117 C118 . . 119.2(4) ?
C116 C117 H117 . . 120.4 ?
C118 C117 H117 . . 120.4 ?
C117 C118 C113 . . 119.4(4) ?
C117 C118 C119 . . 130.4(4) ?
C113 C118 C119 . . 110.2(3) ?
C107 C119 C118 . . 102.2(3) ?
C107 C119 C120 . . 111.4(3) ?
C118 C119 C120 . . 115.1(3) ?
C107 C119 H119 . . 109.3 ?
C118 C119 H119 . . 109.3 ?
C120 C119 H119 . . 109.3 ?
O18 C120 C119 . . 106.8(3) ?
O18 C120 H12A . . 110.4 ?
C119 C120 H12A . . 110.4 ?
O18 C120 H12B . . 110.4 ?
C119 C120 H12B . . 110.4 ?
H12A C120 H12B . . 108.6 ?
O19 C121 N11 . . 127.3(4) ?
O19 C121 O18 . . 124.3(4) ?
N11 C121 O18 . . 108.4(3) ?
C130 C122 N11 . . 125.3(4) ?
C130 C122 C123 . . 120.4(4) ?
N11 C122 C123 . . 114.3(3) ?
N12 C123 C127 . . 123.0(4) ?
N12 C123 C122 . . 117.5(4) ?
C127 C123 C122 . . 119.4(4) ?
N12 C124 C125 . . 124.2(4) ?
N12 C124 C135 . . 117.2(3) ?
C125 C124 C135 . . 118.6(4) ?
C126 C125 C124 . . 118.7(4) ?
C126 C125 H125 . . 120.7 ?
C124 C125 H125 . . 120.7 ?
O20 C126 C125 . . 125.8(4) ?
O20 C126 C127 . . 114.5(4) ?
C125 C126 C127 . . 119.7(4) ?
C126 C127 C128 . . 124.0(4) ?
C126 C127 C123 . . 117.0(4) ?
C128 C127 C123 . . 119.0(4) ?
C129 C128 C127 . . 120.1(4) ?
C129 C128 H128 . . 119.9 ?
C127 C128 H128 . . 119.9 ?
C128 C129 C130 . . 122.0(4) ?
C128 C129 H129 . . 119.0 ?
C130 C129 H129 . . 119.0 ?
C122 C130 C129 . . 119.1(4) ?
C122 C130 H130 . . 120.5 ?
C129 C130 H130 . . 120.5 ?
O20 C131 C132 . . 113.7(4) ?
O20 C131 H13A . . 108.8 ?
C132 C131 H13A . . 108.8 ?
O20 C131 H13B . . 108.8 ?
C132 C131 H13B . . 108.8 ?
H13A C131 H13B . . 107.7 ?
C131 C132 C134 . . 110.8(4) ?
C131 C132 C133 . . 108.0(4) ?
C134 C132 C133 . . 111.4(4) ?
C131 C132 H132 . . 108.9 ?
C134 C132 H132 . . 108.9 ?
C133 C132 H132 . . 108.9 ?
C132 C133 H13C . . 109.5 ?
C132 C133 H13D . . 109.5 ?
H13C C133 H13D . . 109.5 ?
C132 C133 H13E . . 109.5 ?
H13C C133 H13E . . 109.5 ?
H13D C133 H13E . . 109.5 ?
C132 C134 H13F . . 109.5 ?
C132 C134 H13G . . 109.5 ?
H13F C134 H13G . . 109.5 ?
C132 C134 H13H . . 109.5 ?
H13F C134 H13H . . 109.5 ?
H13G C134 H13H . . 109.5 ?
O21 C135 N13 . . 123.9(4) ?
O21 C135 C124 . . 122.2(4) ?
N13 C135 C124 . . 113.9(3) ?
C144 C136 N13 . . 125.5(3) ?
C144 C136 C137 . . 119.4(3) ?
N13 C136 C137 . . 115.2(3) ?
N14 C137 C141 . . 123.0(3) ?
N14 C137 C136 . . 117.4(3) ?
C141 C137 C136 . . 119.6(3) ?
N14 C138 C139 . . 124.8(3) ?
N14 C138 C149 . . 116.5(3) ?
C139 C138 C149 . . 118.7(3) ?
C140 C139 C138 . . 117.3(3) ?
C140 C139 H139 . . 121.4 ?
C138 C139 H139 . . 121.4 ?
O22 C140 C139 . . 125.3(3) ?
O22 C140 C141 . . 114.3(3) ?
C139 C140 C141 . . 120.4(3) ?
C142 C141 C137 . . 119.7(3) ?
C142 C141 C140 . . 123.6(3) ?
C137 C141 C140 . . 116.7(3) ?
C143 C142 C141 . . 119.0(4) ?
C143 C142 H142 . . 120.5 ?
C141 C142 H142 . . 120.5 ?
C142 C143 C144 . . 122.6(4) ?
C142 C143 H143 . . 118.7 ?
C144 C143 H143 . . 118.7 ?
C136 C144 C143 . . 119.8(4) ?
C136 C144 H144 . . 120.1 ?
C143 C144 H144 . . 120.1 ?
O22 C145 C146 . . 107.1(3) ?
O22 C145 H14C . . 110.3 ?
C146 C145 H14C . . 110.3 ?
O22 C145 H14D . . 110.3 ?
C146 C145 H14D . . 110.3 ?
H14C C145 H14D . . 108.5 ?
C145 C146 C147 . . 111.8(4) ?
C145 C146 C148 . . 111.0(4) ?
C147 C146 C148 . . 111.7(4) ?
C145 C146 H146 . . 107.4 ?
C147 C146 H146 . . 107.4 ?
C148 C146 H146 . . 107.4 ?
C146 C147 H14E . . 109.5 ?
C146 C147 H14F . . 109.5 ?
H14E C147 H14F . . 109.5 ?
C146 C147 H14G . . 109.5 ?
H14E C147 H14G . . 109.5 ?
H14F C147 H14G . . 109.5 ?
C146 C148 H14H . . 109.5 ?
C146 C148 H14I . . 109.5 ?
H14H C148 H14I . . 109.5 ?
C146 C148 H14J . . 109.5 ?
H14H C148 H14J . . 109.5 ?
H14I C148 H14J . . 109.5 ?
O23 C149 N15 . . 125.6(3) ?
O23 C149 C138 . . 121.4(3) ?
N15 C149 C138 . . 113.0(3) ?
C158 C150 N15 . . 125.6(4) ?
C158 C150 C151 . . 120.5(3) ?
N15 C150 C151 . . 113.9(3) ?
N16 C151 C155 . . 123.8(3) ?
N16 C151 C150 . . 117.7(3) ?
C155 C151 C150 . . 118.5(3) ?
N16 C152 C153 . . 123.7(4) ?
N16 C152 C163 . . 118.9(3) ?
C153 C152 C163 . . 117.4(3) ?
C154 C153 C152 . . 118.7(4) ?
C154 C153 H153 . . 120.6 ?
C152 C153 H153 . . 120.6 ?
O24 C154 C153 . . 126.1(4) ?
O24 C154 C155 . . 114.0(3) ?
C153 C154 C155 . . 119.8(3) ?
C156 C155 C151 . . 120.1(4) ?
C156 C155 C154 . . 123.7(4) ?
C151 C155 C154 . . 116.2(3) ?
C157 C156 C155 . . 119.6(4) ?
C157 C156 H156 . . 120.2 ?
C155 C156 H156 . . 120.2 ?
C156 C157 C158 . . 121.4(4) ?
C156 C157 H157 . . 119.3 ?
C158 C157 H157 . . 119.3 ?
C150 C158 C157 . . 119.8(4) ?
C150 C158 H158 . . 120.1 ?
C157 C158 H158 . . 120.1 ?
O24 C159 C160 . . 107.2(3) ?
O24 C159 H15A . . 110.3 ?
C160 C159 H15A . . 110.3 ?
O24 C159 H15B . . 110.3 ?
C160 C159 H15B . . 110.3 ?
H15A C159 H15B . . 108.5 ?
C159 C160 C161 . . 109.4(4) ?
C159 C160 C162 . . 110.8(4) ?
C161 C160 C162 . . 110.7(4) ?
C159 C160 H160 . . 108.6 ?
C161 C160 H160 . . 108.6 ?
C162 C160 H160 . . 108.6 ?
C160 C161 H16A . . 109.5 ?
C160 C161 H16B . . 109.5 ?
H16A C161 H16B . . 109.5 ?
C160 C161 H16C . . 109.5 ?
H16A C161 H16C . . 109.5 ?
H16B C161 H16C . . 109.5 ?
C160 C162 H16D . . 109.5 ?
C160 C162 H16E . . 109.5 ?
H16D C162 H16E . . 109.5 ?
C160 C162 H16F . . 109.5 ?
H16D C162 H16F . . 109.5 ?
H16E C162 H16F . . 109.5 ?
O25 C163 N17 . . 122.0(4) ?
O25 C163 C152 . . 120.3(3) ?
N17 C163 C152 . . 117.6(3) ?
N17 C164 C165 . . 111.6(3) ?
N17 C164 H16G . . 109.3 ?
C165 C164 H16G . . 109.3 ?
N17 C164 H16H . . 109.3 ?
C165 C164 H16H . . 109.3 ?
H16G C164 H16H . . 108.0 ?
C170 C165 C166 . . 117.1(4) ?
C170 C165 C164 . . 121.5(4) ?
C166 C165 C164 . . 121.3(4) ?
O26 C166 C167 . . 122.9(4) ?
O26 C166 C165 . . 116.0(3) ?
C167 C166 C165 . . 121.1(4) ?
C166 C167 C168 . . 119.3(4) ?
C166 C167 H167 . . 120.3 ?
C168 C167 H167 . . 120.3 ?
C169 C168 O27 . . 126.1(4) ?
C169 C168 C167 . . 120.5(4) ?
O27 C168 C167 . . 113.4(4) ?
C168 C169 C170 . . 119.2(4) ?
C168 C169 H169 . . 120.4 ?
C170 C169 H169 . . 120.4 ?
C169 C170 C165 . . 122.7(4) ?
C169 C170 H170 . . 118.7 ?
C165 C170 H170 . . 118.7 ?
O26 C171 H17A . . 109.5 ?
O26 C171 H17B . . 109.5 ?
H17A C171 H17B . . 109.5 ?
O26 C171 H17C . . 109.5 ?
H17A C171 H17C . . 109.5 ?
H17B C171 H17C . . 109.5 ?
O27 C172 H17D . . 109.5 ?
O27 C172 H17E . . 109.5 ?
H17D C172 H17E . . 109.5 ?
O27 C172 H17F . . 109.5 ?
H17D C172 H17F . . 109.5 ?
H17E C172 H17F . . 109.5 ?
C181 C173 N17 . . 121.4(4) ?
C181 C173 C174 . . 119.6(4) ?
N17 C173 C174 . . 118.8(3) ?
N18 C174 C178 . . 123.7(4) ?
N18 C174 C173 . . 117.3(4) ?
C178 C174 C173 . . 119.0(3) ?
N18 C175 C176 . . 125.6(4) ?
N18 C175 C186 . . 115.8(4) ?
C176 C175 C186 . . 117.8(4) ?
C177 C176 C175 . . 117.7(4) ?
C177 C176 H176 . . 121.2 ?
C175 C176 H176 . . 121.2 ?
O28 C177 C176 . . 125.4(4) ?
O28 C177 C178 . . 114.9(4) ?
C176 C177 C178 . . 119.7(4) ?
C174 C178 C179 . . 119.7(4) ?
C174 C178 C177 . . 116.8(3) ?
C179 C178 C177 . . 123.6(4) ?
C180 C179 C178 . . 120.3(4) ?
C180 C179 H179 . . 119.9 ?
C178 C179 H179 . . 119.9 ?
C179 C180 C181 . . 120.9(4) ?
C179 C180 H180 . . 119.6 ?
C181 C180 H180 . . 119.6 ?
C173 C181 C180 . . 120.5(4) ?
C173 C181 H181 . . 119.8 ?
C180 C181 H181 . . 119.8 ?
O28 C182 C183 . . 107.2(4) ?
O28 C182 H18A . . 110.3 ?
C183 C182 H18A . . 110.3 ?
O28 C182 H18B . . 110.3 ?
C183 C182 H18B . . 110.3 ?
H18A C182 H18B . . 108.5 ?
C182 C183 C184 . . 110.7(5) ?
C182 C183 C185 . . 110.9(4) ?
C184 C183 C185 . . 110.8(5) ?
C182 C183 H183 . . 108.1 ?
C184 C183 H183 . . 108.1 ?
C185 C183 H183 . . 108.1 ?
C183 C184 H18C . . 109.5 ?
C183 C184 H18D . . 109.5 ?
H18C C184 H18D . . 109.5 ?
C183 C184 H18E . . 109.5 ?
H18C C184 H18E . . 109.5 ?
H18D C184 H18E . . 109.5 ?
C183 C185 H18F . . 109.5 ?
C183 C185 H18G . . 109.5 ?
H18F C185 H18G . . 109.5 ?
C183 C185 H18H . . 109.5 ?
H18F C185 H18H . . 109.5 ?
H18G C185 H18H . . 109.5 ?
O29 C186 N19 . . 123.1(4) ?
O29 C186 C175 . . 117.6(4) ?
N19 C186 C175 . . 119.0(4) ?
N19 C187 C188 . . 113.8(4) ?
N19 C187 H18I . . 108.8 ?
C188 C187 H18I . . 108.8 ?
N19 C187 H18J . . 108.8 ?
C188 C187 H18J . . 108.8 ?
H18I C187 H18J . . 107.7 ?
C193 C188 C189 . . 117.7(4) ?
C193 C188 C187 . . 124.5(4) ?
C189 C188 C187 . . 117.8(4) ?
O30 C189 C190 . . 124.5(4) ?
O30 C189 C188 . . 114.5(4) ?
C190 C189 C188 . . 121.0(4) ?
C189 C190 C191 . . 119.9(4) ?
C189 C190 H190 . . 120.0 ?
C191 C190 H190 . . 120.0 ?
O31 C191 C192 . . 123.4(5) ?
O31 C191 C190 . . 116.2(4) ?
C192 C191 C190 . . 120.4(5) ?
C191 C192 C193 . . 118.4(5) ?
C191 C192 H192 . . 120.8 ?
C193 C192 H192 . . 120.8 ?
C188 C193 C192 . . 122.6(4) ?
C188 C193 H193 . . 118.7 ?
C192 C193 H193 . . 118.7 ?
O30 C194 H19A . . 109.5 ?
O30 C194 H19B . . 109.5 ?
H19A C194 H19B . . 109.5 ?
O30 C194 H19C . . 109.5 ?
H19A C194 H19C . . 109.5 ?
H19B C194 H19C . . 109.5 ?
O31 C195 H19D . . 109.5 ?
O31 C195 H19E . . 109.5 ?
H19D C195 H19E . . 109.5 ?
O31 C195 H19F . . 109.5 ?
H19D C195 H19F . . 109.5 ?
H19E C195 H19F . . 109.5 ?
C204 C196 C197 . . 121.0(4) ?
C204 C196 N19 . . 120.6(4) ?
C197 C196 N19 . . 118.3(4) ?
N20 C197 C196 . . 119.3(4) ?
N20 C197 C201 . . 123.7(4) ?
C196 C197 C201 . . 117.0(4) ?
N20 C198 C199 . . 124.8(5) ?
N20 C198 C209 . . 118.6(5) ?
C199 C198 C209 . . 116.6(5) ?
C200 C199 C198 . . 119.0(5) ?
C200 C199 H199 . . 120.5 ?
C198 C199 H199 . . 120.5 ?
O32 C200 C199 . . 126.2(5) ?
O32 C200 C201 . . 114.9(5) ?
C199 C200 C201 . . 118.9(4) ?
C202 C201 C200 . . 121.9(4) ?
C202 C201 C197 . . 120.8(4) ?
C200 C201 C197 . . 117.3(5) ?
C203 C202 C201 . . 119.8(4) ?
C203 C202 H202 . . 120.1 ?
C201 C202 H202 . . 120.1 ?
C202 C203 C204 . . 121.0(5) ?
C202 C203 H203 . . 119.5 ?
C204 C203 H203 . . 119.5 ?
C196 C204 C203 . . 120.3(5) ?
C196 C204 H204 . . 119.9 ?
C203 C204 H204 . . 119.9 ?
O32 C205 C206 . . 110.4(4) ?
O32 C205 H20A . . 109.6 ?
C206 C205 H20A . . 109.6 ?
O32 C205 H20B . . 109.6 ?
C206 C205 H20B . . 109.6 ?
H20A C205 H20B . . 108.1 ?
C207 C206 C208 . . 112.6(7) ?
C207 C206 C205 . . 108.7(7) ?
C208 C206 C205 . . 110.2(5) ?
C207 C206 H206 . . 108.4 ?
C208 C206 H206 . . 108.4 ?
C205 C206 H206 . . 108.4 ?
C206 C207 H20C . . 109.5 ?
C206 C207 H20D . . 109.5 ?
H20C C207 H20D . . 109.5 ?
C206 C207 H20E . . 109.5 ?
H20C C207 H20E . . 109.5 ?
H20D C207 H20E . . 109.5 ?
C206 C208 H20F . . 109.5 ?
C206 C208 H20G . . 109.5 ?
H20F C208 H20G . . 109.5 ?
C206 C208 H20H . . 109.5 ?
H20F C208 H20H . . 109.5 ?
H20G C208 H20H . . 109.5 ?
O33 C209 O34 . . 122.5(6) ?
O33 C209 C198 . . 123.0(5) ?
O34 C209 C198 . . 114.5(5) ?
O34 C210 C211 . . 112.4(5) ?
O34 C210 H21A . . 109.1 ?
C211 C210 H21A . . 109.1 ?
O34 C210 H21B . . 109.1 ?
C211 C210 H21B . . 109.1 ?
H21A C210 H21B . . 107.8 ?
C212 C211 C210 . . 125.4(10) ?
C212 C211 H211 . . 117.3 ?
C210 C211 H211 . . 117.3 ?
C211 C212 H21J . . 120.0 ?
C211 C212 H21K . . 120.0 ?
H21J C212 H21K . . 120.0 ?
C216 C215 H21C . . 109.5 ?
C216 C215 H21D . . 109.5 ?
H21C C215 H21D . . 109.5 ?
C216 C215 H21E . . 109.5 ?
H21C C215 H21E . . 109.5 ?
H21D C215 H21E . . 109.5 ?
C215 C216 C217 . . 107.2(11) ?
C215 C216 H21F . . 110.3 ?
C217 C216 H21F . . 110.3 ?
C215 C216 H21G . . 110.3 ?
C217 C216 H21G . . 110.3 ?
H21F C216 H21G . . 108.5 ?
C217 C217 C216 3_556 . 113.7(14) ?
C217 C217 H21H 3_556 . 108.8 ?
C216 C217 H21H . . 108.8 ?
C217 C217 H21I 3_556 . 108.8 ?
C216 C217 H21I . . 108.8 ?
H21H C217 H21I . . 107.7 ?
C15 N1 C16 . . 126.5(4) ?
C15 N1 H1 . . 116.8 ?
C16 N1 H1 . . 116.8 ?
C18 N2 C17 . . 116.8(4) ?
C29 N3 C30 . . 129.3(4) ?
C29 N3 H3A . . 115.4 ?
C30 N3 H3A . . 115.4 ?
C32 N4 C31 . . 117.4(3) ?
C43 N5 C44 . . 130.2(3) ?
C43 N5 H5A . . 114.9 ?
C44 N5 H5A . . 114.9 ?
C46 N6 C45 . . 117.1(3) ?
C57 N7 C67 . . 119.5(3) ?
C57 N7 C58 . . 115.5(3) ?
C67 N7 C58 . . 116.1(3) ?
C69 N8 C68 . . 116.6(3) ?
C80 N9 C90 . . 123.7(3) ?
C80 N9 C81 . . 116.8(3) ?
C90 N9 C81 . . 116.4(3) ?
C92 N10 C91 . . 116.0(4) ?
C121 N11 C122 . . 128.0(3) ?
C121 N11 H11A . . 116.0 ?
C122 N11 H11A . . 116.0 ?
C124 N12 C123 . . 117.3(3) ?
C135 N13 C136 . . 129.1(3) ?
C135 N13 H13I . . 115.4 ?
C136 N13 H13I . . 115.4 ?
C138 N14 C137 . . 117.7(3) ?
C149 N15 C150 . . 129.5(3) ?
C149 N15 H15 . . 115.3 ?
C150 N15 H15 . . 115.3 ?
C152 N16 C151 . . 117.5(3) ?
C163 N17 C173 . . 120.7(3) ?
C163 N17 C164 . . 115.2(3) ?
C173 N17 C164 . . 115.9(3) ?
C175 N18 C174 . . 116.5(4) ?
C186 N19 C196 . . 124.3(3) ?
C186 N19 C187 . . 117.2(4) ?
C196 N19 C187 . . 115.9(3) ?
C198 N20 C197 . . 116.2(4) ?
C15 O1 C14 . . 113.7(3) ?
C20 O3 C25 . . 119.2(4) ?
C34 O5 C39 . . 117.7(3) ?
C48 O7 C53 . . 118.8(3) ?
C60 O9 C65 . . 117.7(3) ?
C62 O10 C66 . . 117.6(3) ?
C71 O11 C76 . . 117.8(3) ?
C83 O13 C88 . . 118.1(4) ?
C85 O14 C89 . . 116.3(4) ?
C94 O15 C99 . . 119.7(4) ?
C103 O17 C104 . . 116.6(4) ?
C121 O18 C120 . . 115.3(3) ?
C126 O20 C131 . . 119.4(4) ?
C140 O22 C145 . . 118.9(3) ?
C154 O24 C159 . . 118.3(3) ?
C166 O26 C171 . . 117.6(3) ?
C168 O27 C172 . . 117.1(4) ?
C177 O28 C182 . . 118.3(3) ?
C189 O30 C194 . . 117.4(4) ?
C191 O31 C195 . . 116.2(4) ?
C200 O32 C205 . . 120.3(4) ?
C209 O34 C210 . . 116.9(5) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
